(2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid

C18H20ClNO5S — CID 100557554

IUPAC(2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc(C[C@@H](C(=O)O)N(C)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C18H20ClNO5S/c1-12-4-7-14(8-5-12)26(23,24)20(2)16(18(21)22)11-13-6-9-17(25-3)15(19)10-13/h4-10,16H,11H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyVHBVUANVSFTLTF-INIZCTEOSA-N
MW397.88 g/mol
LogP2.97
Rot. Bonds7

About (2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid

(2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 100557554) has the molecular formula C18H20ClNO5S and a molecular weight of 397.88 g/mol. Its IUPAC name is (2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID100557554
Molecular FormulaC18H20ClNO5S
Molecular Weight397.88 g/mol
Exact Mass397.08
IUPAC Name(2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc(C[C@@H](C(=O)O)N(C)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C18H20ClNO5S/c1-12-4-7-14(8-5-12)26(23,24)20(2)16(18(21)22)11-13-6-9-17(25-3)15(19)10-13/h4-10,16H,11H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyVHBVUANVSFTLTF-INIZCTEOSA-N
XLogP2.97
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid (CID 100557554) is (2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid is COc1ccc(C[C@@H](C(=O)O)N(C)S(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of (2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is VHBVUANVSFTLTF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20ClNO5S/c1-12-4-7-14(8-5-12)26(23,24)20(2)16(18(21)22)11-13-6-9-17(25-3)15(19)10-13/h4-10,16H,11H2,1-3H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 397.88 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 100557554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).