(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid

C17H18N2O5S — CID 983566

IUPAC(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H18N2O5S/c1-12(20)18-14-7-9-15(10-8-14)25(23,24)19-16(17(21)22)11-13-5-3-2-4-6-13/h2-10,16,19H,11H2,1H3,(H,18,20)(H,21,22)/t16-/m0/s1
InChIKeyFBRYNDBSABMBDI-INIZCTEOSA-N
MW362.41 g/mol
LogP1.62
Rot. Bonds7

About (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid

(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 983566) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID983566
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H18N2O5S/c1-12(20)18-14-7-9-15(10-8-14)25(23,24)19-16(17(21)22)11-13-5-3-2-4-6-13/h2-10,16,19H,11H2,1H3,(H,18,20)(H,21,22)/t16-/m0/s1
InChIKeyFBRYNDBSABMBDI-INIZCTEOSA-N
XLogP1.62
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 40521531
ethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 7112317
(2R)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40931965
(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 2185120
2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456318
2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid
CID 3827036
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 7448579
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
(2R)-2-[(4-acetamidophenyl)sulfonylamino]pentanedioic acid
CID 25138182
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 983564

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid (CID 983566) is (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid is CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is FBRYNDBSABMBDI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-12(20)18-14-7-9-15(10-8-14)25(23,24)19-16(17(21)22)11-13-5-3-2-4-6-13/h2-10,16,19H,11H2,1H3,(H,18,20)(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid?
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 362.41 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 983566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).