(2S)-2-benzyl-3-[(3R)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfonylpropanoic acid

C24H29NO8S — CID 67807936

IUPAC(2S)-2-benzyl-3-[(3R)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfonylpropanoic acid
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H29NO8S/c1-24(2,34(30,31)16-19(21(26)27)14-17-10-6-4-7-11-17)20(22(28)32-3)25-23(29)33-15-18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3,(H,25,29)(H,26,27)/t19-,20-/m1/s1
InChIKeyMPJMCYRSHNZGTO-WOJBJXKFSA-N
MW491.56 g/mol
LogP2.59
Rot. Bonds11

About (2S)-2-benzyl-3-[(3R)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfonylpropanoic acid

(2S)-2-benzyl-3-[(3R)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfonylpropanoic acid (PubChem CID 67807936) has the molecular formula C24H29NO8S and a molecular weight of 491.56 g/mol. Its IUPAC name is (2S)-2-benzyl-3-[(3R)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-[(3R)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfonylpropanoic acid
PubChem CID67807936
Molecular FormulaC24H29NO8S
Molecular Weight491.56 g/mol
Exact Mass491.16
IUPAC Name(2S)-2-benzyl-3-[(3R)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfonylpropanoic acid
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H29NO8S/c1-24(2,34(30,31)16-19(21(26)27)14-17-10-6-4-7-11-17)20(22(28)32-3)25-23(29)33-15-18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3,(H,25,29)(H,26,27)/t19-,20-/m1/s1
InChIKeyMPJMCYRSHNZGTO-WOJBJXKFSA-N
XLogP2.59
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzyl-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfonylpropanoic acid
CID 18659466
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 15295900
3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
CID 19702969
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
CID 98005835
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 18667067
(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 91182663
benzyl N-[(2S)-1-chlorosulfonyl-3-phenylpropan-2-yl]carbamate
CID 11337603

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-[(3R)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfonylpropanoic acid?
The IUPAC name of (2S)-2-benzyl-3-[(3R)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfonylpropanoic acid (CID 67807936) is (2S)-2-benzyl-3-[(3R)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfonylpropanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-[(3R)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfonylpropanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-[(3R)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfonylpropanoic acid is COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-benzyl-3-[(3R)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfonylpropanoic acid?
The InChIKey is MPJMCYRSHNZGTO-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H29NO8S/c1-24(2,34(30,31)16-19(21(26)27)14-17-10-6-4-7-11-17)20(22(28)32-3)25-23(29)33-15-18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3,(H,25,29)(H,26,27)/t19-,20-/m1/s1.
What are the key properties of (2S)-2-benzyl-3-[(3R)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfonylpropanoic acid?
(2S)-2-benzyl-3-[(3R)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfonylpropanoic acid has a molecular weight of 491.56 g/mol, XLogP of 2.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-[(3R)-4-methoxy-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl]sulfonylpropanoic acid is sourced from PubChem (CID 67807936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).