(3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxo-4-[[(2R)-1-oxo-3-phenyl-1-(phenylmethoxycarbonylamino)-3-sulfanylidenepropan-2-yl]amino]butanoic acid

C27H32N4O7S — CID 88515952

IUPAC(3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxo-4-[[(2R)-1-oxo-3-phenyl-1-(phenylmethoxycarbonylamino)-3-sulfanylidenepropan-2-yl]amino]butanoic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NC(=O)OCc1ccccc1)C(=S)c1ccccc1
InChIInChI=1S/C27H32N4O7S/c1-16(2)13-19(28)24(34)29-20(14-21(32)33)25(35)30-22(23(39)18-11-7-4-8-12-18)26(36)31-27(37)38-15-17-9-5-3-6-10-17/h3-12,16,19-20,22H,13-15,28H2,1-2H3,(H,29,34)(H,30,35)(H,32,33)(H,31,36,37)/t19-,20-,22-/m0/s1
InChIKeyNZJHSWUWNADMDN-ONTIZHBOSA-N
MW556.64 g/mol
LogP1.68
Rot. Bonds13

About (3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxo-4-[[(2R)-1-oxo-3-phenyl-1-(phenylmethoxycarbonylamino)-3-sulfanylidenepropan-2-yl]amino]butanoic acid

(3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxo-4-[[(2R)-1-oxo-3-phenyl-1-(phenylmethoxycarbonylamino)-3-sulfanylidenepropan-2-yl]amino]butanoic acid (PubChem CID 88515952) has the molecular formula C27H32N4O7S and a molecular weight of 556.64 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxo-4-[[(2R)-1-oxo-3-phenyl-1-(phenylmethoxycarbonylamino)-3-sulfanylidenepropan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxo-4-[[(2R)-1-oxo-3-phenyl-1-(phenylmethoxycarbonylamino)-3-sulfanylidenepropan-2-yl]amino]butanoic acid
PubChem CID88515952
Molecular FormulaC27H32N4O7S
Molecular Weight556.64 g/mol
Exact Mass556.20
IUPAC Name(3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxo-4-[[(2R)-1-oxo-3-phenyl-1-(phenylmethoxycarbonylamino)-3-sulfanylidenepropan-2-yl]amino]butanoic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NC(=O)OCc1ccccc1)C(=S)c1ccccc1
InChIInChI=1S/C27H32N4O7S/c1-16(2)13-19(28)24(34)29-20(14-21(32)33)25(35)30-22(23(39)18-11-7-4-8-12-18)26(36)31-27(37)38-15-17-9-5-3-6-10-17/h3-12,16,19-20,22H,13-15,28H2,1-2H3,(H,29,34)(H,30,35)(H,32,33)(H,31,36,37)/t19-,20-,22-/m0/s1
InChIKeyNZJHSWUWNADMDN-ONTIZHBOSA-N
XLogP1.68
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxo-4-[[(2R)-1-oxo-3-phenyl-1-(phenylmethoxycarbonylamino)-3-sulfanylidenepropan-2-yl]amino]butanoic acid with MolForge

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Related Compounds

benzyl N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 150888209
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18299598
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate
CID 90060627
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18301794
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 22703506
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 22703756
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(difluoromethoxy)propanoate;hydrochloride
CID 118276490
benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 7224871
benzyl N-(2-aminopropanoyl)carbamate
CID 54205140

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxo-4-[[(2R)-1-oxo-3-phenyl-1-(phenylmethoxycarbonylamino)-3-sulfanylidenepropan-2-yl]amino]butanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxo-4-[[(2R)-1-oxo-3-phenyl-1-(phenylmethoxycarbonylamino)-3-sulfanylidenepropan-2-yl]amino]butanoic acid (CID 88515952) is (3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxo-4-[[(2R)-1-oxo-3-phenyl-1-(phenylmethoxycarbonylamino)-3-sulfanylidenepropan-2-yl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxo-4-[[(2R)-1-oxo-3-phenyl-1-(phenylmethoxycarbonylamino)-3-sulfanylidenepropan-2-yl]amino]butanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxo-4-[[(2R)-1-oxo-3-phenyl-1-(phenylmethoxycarbonylamino)-3-sulfanylidenepropan-2-yl]amino]butanoic acid is CC(C)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NC(=O)OCc1ccccc1)C(=S)c1ccccc1.
What is the InChIKey of (3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxo-4-[[(2R)-1-oxo-3-phenyl-1-(phenylmethoxycarbonylamino)-3-sulfanylidenepropan-2-yl]amino]butanoic acid?
The InChIKey is NZJHSWUWNADMDN-ONTIZHBOSA-N. The full InChI is InChI=1S/C27H32N4O7S/c1-16(2)13-19(28)24(34)29-20(14-21(32)33)25(35)30-22(23(39)18-11-7-4-8-12-18)26(36)31-27(37)38-15-17-9-5-3-6-10-17/h3-12,16,19-20,22H,13-15,28H2,1-2H3,(H,29,34)(H,30,35)(H,32,33)(H,31,36,37)/t19-,20-,22-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxo-4-[[(2R)-1-oxo-3-phenyl-1-(phenylmethoxycarbonylamino)-3-sulfanylidenepropan-2-yl]amino]butanoic acid?
(3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxo-4-[[(2R)-1-oxo-3-phenyl-1-(phenylmethoxycarbonylamino)-3-sulfanylidenepropan-2-yl]amino]butanoic acid has a molecular weight of 556.64 g/mol, XLogP of 1.68, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxo-4-[[(2R)-1-oxo-3-phenyl-1-(phenylmethoxycarbonylamino)-3-sulfanylidenepropan-2-yl]amino]butanoic acid is sourced from PubChem (CID 88515952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).