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59881-02-6 molecular structure
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2-{2-[2-formamido-4-(methylsulfanyl)butanamido]-3-phenylpropanamido}-4-(methylsulfanyl)butanoic acid

ChemBase ID: 155423
Molecular Formular: C20H29N3O5S2
Molecular Mass: 455.59136
Monoisotopic Mass: 455.15486304
SMILES and InChIs

SMILES:
CSCCC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCSC)C(=O)O)NC=O
Canonical SMILES:
CSCCC(C(=O)NC(C(=O)NC(C(=O)O)CCSC)Cc1ccccc1)NC=O
InChI:
InChI=1S/C20H29N3O5S2/c1-29-10-8-15(21-13-24)18(25)23-17(12-14-6-4-3-5-7-14)19(26)22-16(20(27)28)9-11-30-2/h3-7,13,15-17H,8-12H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)(H,27,28)
InChIKey:
BSSXRCLBQLQBOD-UHFFFAOYSA-N

Cite this record

CBID:155423 http://www.chembase.cn/molecule-155423.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[2-formamido-4-(methylsulfanyl)butanamido]-3-phenylpropanamido}-4-(methylsulfanyl)butanoic acid
IUPAC Traditional name
2-{2-[2-formamido-4-(methylsulfanyl)butanamido]-3-phenylpropanamido}-4-(methylsulfanyl)butanoic acid
Synonyms
N-Formyl-Met-Phe-Met
CAS Number
59881-02-6
MDL Number
MFCD00038675
PubChem SID
162249561
24894824
PubChem CID
4184409

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 4184409 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8731725  H Acceptors
H Donor LogD (pH = 5.5) -0.55398935 
LogD (pH = 7.4) -2.149671  Log P 1.0775818 
Molar Refractivity 118.8418 cm3 Polarizability 46.432156 Å3
Polar Surface Area 124.6 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C20H29N3O5S2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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