(2R,3R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-phenyl-3-phenylmethoxypent-4-ynoic acid

C31H27NO6S — CID 10840201

IUPAC(2R,3R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-phenyl-3-phenylmethoxypent-4-ynoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H](C#Cc3ccccc3)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C31H27NO6S/c1-37-27-17-13-25(14-18-27)26-15-19-28(20-16-26)39(35,36)32-30(31(33)34)29(21-12-23-8-4-2-5-9-23)38-22-24-10-6-3-7-11-24/h2-11,13-20,29-30,32H,22H2,1H3,(H,33,34)/t29-,30-/m1/s1
InChIKeyTYFXGYABSVUPRB-LOYHVIPDSA-N
MW541.63 g/mol
LogP4.73
Rot. Bonds10

About (2R,3R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-phenyl-3-phenylmethoxypent-4-ynoic acid

(2R,3R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-phenyl-3-phenylmethoxypent-4-ynoic acid (PubChem CID 10840201) has the molecular formula C31H27NO6S and a molecular weight of 541.63 g/mol. Its IUPAC name is (2R,3R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-phenyl-3-phenylmethoxypent-4-ynoic acid.

Molecular Properties

Compound Name(2R,3R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-phenyl-3-phenylmethoxypent-4-ynoic acid
PubChem CID10840201
Molecular FormulaC31H27NO6S
Molecular Weight541.63 g/mol
Exact Mass541.16
IUPAC Name(2R,3R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-phenyl-3-phenylmethoxypent-4-ynoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H](C#Cc3ccccc3)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C31H27NO6S/c1-37-27-17-13-25(14-18-27)26-15-19-28(20-16-26)39(35,36)32-30(31(33)34)29(21-12-23-8-4-2-5-9-23)38-22-24-10-6-3-7-11-24/h2-11,13-20,29-30,32H,22H2,1H3,(H,33,34)/t29-,30-/m1/s1
InChIKeyTYFXGYABSVUPRB-LOYHVIPDSA-N
XLogP4.73
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1,3-diphenylprop-2-ynyl]-4-methoxybenzenesulfonamide
CID 102410740
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 57196287
N-[(1S)-1,4-diphenylbut-3-ynyl]-4-methoxybenzenesulfonamide
CID 134879610
[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl 5-phenylpent-4-yneperoxoate
CID 21252976
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate
CID 15533210
benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425
2-[(4-methoxyphenyl)sulfonylamino]-2-phenylacetic acid
CID 500044
methyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate
CID 102149335
2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid
CID 15484680
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68982188

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-phenyl-3-phenylmethoxypent-4-ynoic acid?
The IUPAC name of (2R,3R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-phenyl-3-phenylmethoxypent-4-ynoic acid (CID 10840201) is (2R,3R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-phenyl-3-phenylmethoxypent-4-ynoic acid.
What is the SMILES notation for (2R,3R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-phenyl-3-phenylmethoxypent-4-ynoic acid?
The canonical SMILES for (2R,3R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-phenyl-3-phenylmethoxypent-4-ynoic acid is COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H](C#Cc3ccccc3)OCc3ccccc3)cc2)cc1.
What is the InChIKey of (2R,3R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-phenyl-3-phenylmethoxypent-4-ynoic acid?
The InChIKey is TYFXGYABSVUPRB-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H27NO6S/c1-37-27-17-13-25(14-18-27)26-15-19-28(20-16-26)39(35,36)32-30(31(33)34)29(21-12-23-8-4-2-5-9-23)38-22-24-10-6-3-7-11-24/h2-11,13-20,29-30,32H,22H2,1H3,(H,33,34)/t29-,30-/m1/s1.
What are the key properties of (2R,3R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-phenyl-3-phenylmethoxypent-4-ynoic acid?
(2R,3R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-phenyl-3-phenylmethoxypent-4-ynoic acid has a molecular weight of 541.63 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-phenyl-3-phenylmethoxypent-4-ynoic acid is sourced from PubChem (CID 10840201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).