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

C16H17NO5S — CID 6933566

IUPAC(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H17NO5S/c1-22-13-7-9-14(10-8-13)23(20,21)17-15(16(18)19)11-12-5-3-2-4-6-12/h2-10,15,17H,11H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyDBKQRNHRAQHJGB-HNNXBMFYSA-N
MW335.38 g/mol
LogP1.67
Rot. Bonds7

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

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 6933566) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID6933566
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C16H17NO5S/c1-22-13-7-9-14(10-8-13)23(20,21)17-15(16(18)19)11-12-5-3-2-4-6-12/h2-10,15,17H,11H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyDBKQRNHRAQHJGB-HNNXBMFYSA-N
XLogP1.67
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid (CID 6933566) is (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid is COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is DBKQRNHRAQHJGB-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-22-13-7-9-14(10-8-13)23(20,21)17-15(16(18)19)11-12-5-3-2-4-6-12/h2-10,15,17H,11H2,1H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid?
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 335.38 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 6933566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).