(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid

C17H24N2O4S — CID 59954271

IUPAC(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIInChI=1S/C17H24N2O4S/c1-11(2)16(18)17(23)19-13(8-15(21)22)14(20)10-24-9-12-6-4-3-5-7-12/h3-7,11,13,16H,8-10,18H2,1-2H3,(H,19,23)(H,21,22)/t13-,16-/m0/s1
InChIKeyGNVSPNBKRZVYLU-BBRMVZONSA-N
MW352.46 g/mol
LogP1.43
Rot. Bonds10

About (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid

(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid (PubChem CID 59954271) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
PubChem CID59954271
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIInChI=1S/C17H24N2O4S/c1-11(2)16(18)17(23)19-13(8-15(21)22)14(20)10-24-9-12-6-4-3-5-7-12/h3-7,11,13,16H,8-10,18H2,1-2H3,(H,19,23)(H,21,22)/t13-,16-/m0/s1
InChIKeyGNVSPNBKRZVYLU-BBRMVZONSA-N
XLogP1.43
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid;1-(4-nitrophenyl)ethanone
CID 162130422
3-[(2-amino-3-methylbutanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18232283
5-benzylsulfanyl-3-[[2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651128
5-benzylsulfanyl-3-[[2-[[2-(5-hydroxy-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651129
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 10850225
3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 61159314
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
CID 20651004
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
(2R)-2-amino-3-methyl-N-(1-phenylpropan-2-yl)butanamide
CID 79012840
5-benzylsulfanyl-3-[[2-[[2-(5-cyano-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651126
(3S)-5-benzylsulfanyl-3-[[(2S)-2-[[(2S)-2-(5-bromo-2-methoxyphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 23645232

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid (CID 59954271) is (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid is CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1.
What is the InChIKey of (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid?
The InChIKey is GNVSPNBKRZVYLU-BBRMVZONSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-11(2)16(18)17(23)19-13(8-15(21)22)14(20)10-24-9-12-6-4-3-5-7-12/h3-7,11,13,16H,8-10,18H2,1-2H3,(H,19,23)(H,21,22)/t13-,16-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid?
(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid has a molecular weight of 352.46 g/mol, XLogP of 1.43, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid is sourced from PubChem (CID 59954271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).