(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid

C18H20ClNO5S — CID 100557107

IUPAC(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(C[C@H](C(=O)O)N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClNO5S/c1-3-25-15-8-4-13(5-9-15)12-17(18(21)22)20(2)26(23,24)16-10-6-14(19)7-11-16/h4-11,17H,3,12H2,1-2H3,(H,21,22)/t17-/m1/s1
InChIKeyHJZXVPFEZOYTPW-QGZVFWFLSA-N
MW397.88 g/mol
LogP3.06
Rot. Bonds8

About (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid

(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid (PubChem CID 100557107) has the molecular formula C18H20ClNO5S and a molecular weight of 397.88 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid
PubChem CID100557107
Molecular FormulaC18H20ClNO5S
Molecular Weight397.88 g/mol
Exact Mass397.08
IUPAC Name(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc(C[C@H](C(=O)O)N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClNO5S/c1-3-25-15-8-4-13(5-9-15)12-17(18(21)22)20(2)26(23,24)16-10-6-14(19)7-11-16/h4-11,17H,3,12H2,1-2H3,(H,21,22)/t17-/m1/s1
InChIKeyHJZXVPFEZOYTPW-QGZVFWFLSA-N
XLogP3.06
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid
CID 100555513
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 100557158
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid
CID 100555355
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid
CID 125044995
(2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid
CID 100556144
(2R)-2-(diethylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 98822896
2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241069
(2S)-2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544211
(2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid
CID 125045134
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dimethylphenyl)propanoic acid
CID 100554922
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,5-dimethylphenyl)propanoic acid
CID 100554998

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid (CID 100557107) is (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid is CCOc1ccc(C[C@H](C(=O)O)N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid?
The InChIKey is HJZXVPFEZOYTPW-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20ClNO5S/c1-3-25-15-8-4-13(5-9-15)12-17(18(21)22)20(2)26(23,24)16-10-6-14(19)7-11-16/h4-11,17H,3,12H2,1-2H3,(H,21,22)/t17-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid?
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid has a molecular weight of 397.88 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 100557107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).