(2R)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-{2-[(3-methylbutyl)amino]acetamido}-1-oxopropan-2-yl]propanamide

• ChemBase ID: 130016
• Molecular Formular: C19H30N4O4
• Molecular Mass: 378.4659
• Monoisotopic Mass: 378.22670546
• SMILES: Oc1ccc(C[C@@H](N)C(=O)N[C@H](C)C(=O)NC(=O)CNCCC(C)C)cc1
• Canonical SMILES: CC(CCNCC(=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(cc1)O)N)C)C
• InChI: InChI=1S/C19H30N4O4/c1-12(2)8-9-21-11-17(25)23-18(26)13(3)22-19(27)16(20)10-14-4-6-15(24)7-5-14/h4-7,12-13,16,21,24H,8-11,20H2,1-3H3,(H,22,27)(H,23,25,26)/t13-,16-/m1/s1
• InChIKey: QOGVSHVPIMZZRN-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-{2-[(3-methylbutyl)amino]acetamido}-1-oxopropan-2-yl]propanamide
• IUPAC Traditional name: (2R)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-{2-[(3-methylbutyl)amino]acetamido}-1-oxopropan-2-yl]propanamide
• Synonyms: (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-{[2-(3-methylbutylamino)acetyl]amino}-1-oxopropan-2-yl]propanamide; TRIMU 5

Database IDs

• CAS Number: 90815-77-3
• PubChem SID: 162224302
• PubChem CID: 5487273; 57505363
• Chemspider ID: 21106389
• Wikipedia Title: TRIMU_5

CALCULATED PROPERTIES

• Acid pKa: 9.646783
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -4.714658
• LogD (pH = 7.4): -1.6475829
• Log P: 0.053605366
• Molar Refractivity: 102.3392 cm^3
• Polarizability: 40.431713 Å^3
• Polar Surface Area: 133.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true