(2S)-2-amino-3-[5-(4-chlorophenyl)sulfinamoyl-2-methylphenyl]propanoic acid

C16H17ClN2O3S — CID 177279901

IUPAC(2S)-2-amino-3-[5-(4-chlorophenyl)sulfinamoyl-2-methylphenyl]propanoic acid
SMILESCc1ccc(S(=O)Nc2ccc(Cl)cc2)cc1C[C@H](N)C(=O)O
InChIInChI=1S/C16H17ClN2O3S/c1-10-2-7-14(8-11(10)9-15(18)16(20)21)23(22)19-13-5-3-12(17)4-6-13/h2-8,15,19H,9,18H2,1H3,(H,20,21)/t15-,23?/m0/s1
InChIKeyAKLBWPFTXUEGOX-NGMICRHFSA-N
MW352.84 g/mol
LogP2.74
Rot. Bonds6

About (2S)-2-amino-3-[5-(4-chlorophenyl)sulfinamoyl-2-methylphenyl]propanoic acid

(2S)-2-amino-3-[5-(4-chlorophenyl)sulfinamoyl-2-methylphenyl]propanoic acid (PubChem CID 177279901) has the molecular formula C16H17ClN2O3S and a molecular weight of 352.84 g/mol. Its IUPAC name is (2S)-2-amino-3-[5-(4-chlorophenyl)sulfinamoyl-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[5-(4-chlorophenyl)sulfinamoyl-2-methylphenyl]propanoic acid
PubChem CID177279901
Molecular FormulaC16H17ClN2O3S
Molecular Weight352.84 g/mol
Exact Mass352.06
IUPAC Name(2S)-2-amino-3-[5-(4-chlorophenyl)sulfinamoyl-2-methylphenyl]propanoic acid
SMILESCc1ccc(S(=O)Nc2ccc(Cl)cc2)cc1C[C@H](N)C(=O)O
InChIInChI=1S/C16H17ClN2O3S/c1-10-2-7-14(8-11(10)9-15(18)16(20)21)23(22)19-13-5-3-12(17)4-6-13/h2-8,15,19H,9,18H2,1H3,(H,20,21)/t15-,23?/m0/s1
InChIKeyAKLBWPFTXUEGOX-NGMICRHFSA-N
XLogP2.74
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[5-(4-chlorophenyl)sulfinamoyl-2-methylphenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[5-(4-chlorophenyl)sulfinamoyl-2-methylphenyl]propanoic acid (CID 177279901) is (2S)-2-amino-3-[5-(4-chlorophenyl)sulfinamoyl-2-methylphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[5-(4-chlorophenyl)sulfinamoyl-2-methylphenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[5-(4-chlorophenyl)sulfinamoyl-2-methylphenyl]propanoic acid is Cc1ccc(S(=O)Nc2ccc(Cl)cc2)cc1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[5-(4-chlorophenyl)sulfinamoyl-2-methylphenyl]propanoic acid?
The InChIKey is AKLBWPFTXUEGOX-NGMICRHFSA-N. The full InChI is InChI=1S/C16H17ClN2O3S/c1-10-2-7-14(8-11(10)9-15(18)16(20)21)23(22)19-13-5-3-12(17)4-6-13/h2-8,15,19H,9,18H2,1H3,(H,20,21)/t15-,23?/m0/s1.
What are the key properties of (2S)-2-amino-3-[5-(4-chlorophenyl)sulfinamoyl-2-methylphenyl]propanoic acid?
(2S)-2-amino-3-[5-(4-chlorophenyl)sulfinamoyl-2-methylphenyl]propanoic acid has a molecular weight of 352.84 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[5-(4-chlorophenyl)sulfinamoyl-2-methylphenyl]propanoic acid is sourced from PubChem (CID 177279901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).