(2S)-3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid

C31H32N2O8S — CID 70056033

IUPAC(2S)-3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid
SMILESCCOC(=O)c1ccc(OCC#Cc2ccc(C[C@H](NC(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C31H32N2O8S/c1-4-40-31(37)25-13-15-26(16-14-25)41-19-5-6-23-9-11-24(12-10-23)20-28(30(35)36)32-29(34)21-33(3)42(38,39)27-17-7-22(2)8-18-27/h7-18,28H,4,19-21H2,1-3H3,(H,32,34)(H,35,36)/t28-/m0/s1
InChIKeyZMRHBNUIWHFDLQ-NDEPHWFRSA-N
MW592.67 g/mol
LogP3.03
Rot. Bonds12

About (2S)-3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid

(2S)-3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid (PubChem CID 70056033) has the molecular formula C31H32N2O8S and a molecular weight of 592.67 g/mol. Its IUPAC name is (2S)-3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid
PubChem CID70056033
Molecular FormulaC31H32N2O8S
Molecular Weight592.67 g/mol
Exact Mass592.19
IUPAC Name(2S)-3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid
SMILESCCOC(=O)c1ccc(OCC#Cc2ccc(C[C@H](NC(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C31H32N2O8S/c1-4-40-31(37)25-13-15-26(16-14-25)41-19-5-6-23-9-11-24(12-10-23)20-28(30(35)36)32-29(34)21-33(3)42(38,39)27-17-7-22(2)8-18-27/h7-18,28H,4,19-21H2,1-3H3,(H,32,34)(H,35,36)/t28-/m0/s1
InChIKeyZMRHBNUIWHFDLQ-NDEPHWFRSA-N
XLogP3.03
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.67
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid;3-[4-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 157098670
3-(4-carbamimidoylphenyl)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid
CID 18386245
ethyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373125
(2S)-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 20582824
2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid
CID 70052548
4-ethoxy-N-(2-hydrazinyl-2-oxoethyl)-N-methylbenzenesulfonamide
CID 45373085
2-[(4-ethoxyphenyl)sulfonyl-methylamino]-N-[(2R)-pentan-2-yl]acetamide
CID 92518774
methyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373124
ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 2197414
2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid
CID 119223647
methyl 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-pyridin-2-ylpropanoate
CID 18539908
ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate
CID 100553127

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid (CID 70056033) is (2S)-3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid is CCOC(=O)c1ccc(OCC#Cc2ccc(C[C@H](NC(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid?
The InChIKey is ZMRHBNUIWHFDLQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H32N2O8S/c1-4-40-31(37)25-13-15-26(16-14-25)41-19-5-6-23-9-11-24(12-10-23)20-28(30(35)36)32-29(34)21-33(3)42(38,39)27-17-7-22(2)8-18-27/h7-18,28H,4,19-21H2,1-3H3,(H,32,34)(H,35,36)/t28-/m0/s1.
What are the key properties of (2S)-3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid?
(2S)-3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid has a molecular weight of 592.67 g/mol, XLogP of 3.03, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 70056033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).