(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid

C18H20ClNO4S — CID 100555355

IUPAC(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid
SMILESCc1cc(C)cc(C[C@@H](C(=O)O)N(C)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H20ClNO4S/c1-12-8-13(2)10-14(9-12)11-17(18(21)22)20(3)25(23,24)16-6-4-15(19)5-7-16/h4-10,17H,11H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyUKGINIHBWQQCBH-KRWDZBQOSA-N
MW381.88 g/mol
LogP3.27
Rot. Bonds6

About (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid

(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid (PubChem CID 100555355) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid
PubChem CID100555355
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Name(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid
SMILESCc1cc(C)cc(C[C@@H](C(=O)O)N(C)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H20ClNO4S/c1-12-8-13(2)10-14(9-12)11-17(18(21)22)20(3)25(23,24)16-6-4-15(19)5-7-16/h4-10,17H,11H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyUKGINIHBWQQCBH-KRWDZBQOSA-N
XLogP3.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241584
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid
CID 100555513
(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
(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)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 125045194
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid
CID 100557107
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 100557158
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 100557554
3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241710

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid (CID 100555355) is (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid is Cc1cc(C)cc(C[C@@H](C(=O)O)N(C)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid?
The InChIKey is UKGINIHBWQQCBH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-12-8-13(2)10-14(9-12)11-17(18(21)22)20(3)25(23,24)16-6-4-15(19)5-7-16/h4-10,17H,11H2,1-3H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid?
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid has a molecular weight of 381.88 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 100555355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).