(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]propanamido]-4-carboxybutanamido]-4-carboxybutanamido]-3-(4-hydroxyphenyl)propanamido]-4-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}butanoic acid

• ChemBase ID: 155612
• Molecular Formular: C47H63N9O20
• Molecular Mass: 1074.05142
• Monoisotopic Mass: 1073.41893546
• SMILES: C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CO)N
• Canonical SMILES: OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CO)Cc1ccc(cc1)O)CCC(=O)O)Cc1ccc(cc1)O)CCC(=O)O)CCC(=O)O)C)N
• InChI: InChI=1S/C47H63N9O20/c1-23(49-40(68)28(48)21-57)39(67)50-29(12-15-36(61)62)41(69)51-30(13-16-37(63)64)42(70)53-32(19-24-4-8-26(59)9-5-24)44(72)52-31(14-17-38(65)66)43(71)54-33(20-25-6-10-27(60)11-7-25)46(74)56-18-2-3-35(56)45(73)55-34(22-58)47(75)76/h4-11,23,28-35,57-60H,2-3,12-22,48H2,1H3,(H,49,68)(H,50,67)(H,51,69)(H,52,72)(H,53,70)(H,54,71)(H,55,73)(H,61,62)(H,63,64)(H,65,66)(H,75,76)/t23-,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
• InChIKey: NSGQNBVIAHIQOH-GHLXGSJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]propanamido]-4-carboxybutanamido]-4-carboxybutanamido]-3-(4-hydroxyphenyl)propanamido]-4-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}butanoic acid
• IUPAC Traditional name: (4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]propanamido]-4-carboxybutanamido]-4-carboxybutanamido]-3-(4-hydroxyphenyl)propanamido]-4-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}butanoic acid
• Synonyms: Cholecystokinin Precursor Fragment 107-115 Desulfated human

Database IDs

• CAS Number: 198483-37-3
• MDL Number: MFCD00079851
• PubChem SID: 162249750
• PubChem CID: 71312171

CALCULATED PROPERTIES

• Acid pKa: 2.9547086
• H Acceptors: 21
• H Donor: 16
• LogD (pH = 5.5): -12.4419155
• LogD (pH = 7.4): -17.383327
• Log P: -7.620053
• Molar Refractivity: 255.224 cm^3
• Polarizability: 100.030426 Å^3
• Polar Surface Area: 480.15 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... CCK(885)

Product Information

• Purity: >97% (HPLC)
• Empirical Formula (Hill Notation): C47H63N9O20

DETAILS

Sigma Aldrich - C9482

Amino Acid Sequence
Ser-Ala-Glu-Glu-Tyr-Glu-Tyr-Pro-Ser
Biochem/physiol Actions
Desulfated fragment of the cholecystokinin precursor protein.