(2S)-2-amino-6-(3-chloro-4-methyl-5-sulfophenyl)-5-oxohexanoic acid

C13H16ClNO6S — CID 147947790

IUPAC(2S)-2-amino-6-(3-chloro-4-methyl-5-sulfophenyl)-5-oxohexanoic acid
SMILESCc1c(Cl)cc(CC(=O)CC[C@H](N)C(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C13H16ClNO6S/c1-7-10(14)5-8(6-12(7)22(19,20)21)4-9(16)2-3-11(15)13(17)18/h5-6,11H,2-4,15H2,1H3,(H,17,18)(H,19,20,21)/t11-/m0/s1
InChIKeyINAACIVGOAVGPB-NSHDSACASA-N
MW349.79 g/mol
LogP1.20
Rot. Bonds7

About (2S)-2-amino-6-(3-chloro-4-methyl-5-sulfophenyl)-5-oxohexanoic acid

(2S)-2-amino-6-(3-chloro-4-methyl-5-sulfophenyl)-5-oxohexanoic acid (PubChem CID 147947790) has the molecular formula C13H16ClNO6S and a molecular weight of 349.79 g/mol. Its IUPAC name is (2S)-2-amino-6-(3-chloro-4-methyl-5-sulfophenyl)-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(3-chloro-4-methyl-5-sulfophenyl)-5-oxohexanoic acid
PubChem CID147947790
Molecular FormulaC13H16ClNO6S
Molecular Weight349.79 g/mol
Exact Mass349.04
IUPAC Name(2S)-2-amino-6-(3-chloro-4-methyl-5-sulfophenyl)-5-oxohexanoic acid
SMILESCc1c(Cl)cc(CC(=O)CC[C@H](N)C(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C13H16ClNO6S/c1-7-10(14)5-8(6-12(7)22(19,20)21)4-9(16)2-3-11(15)13(17)18/h5-6,11H,2-4,15H2,1H3,(H,17,18)(H,19,20,21)/t11-/m0/s1
InChIKeyINAACIVGOAVGPB-NSHDSACASA-N
XLogP1.20
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(3-chloro-4-methyl-5-sulfophenyl)-5-oxohexanoic acid?
The IUPAC name of (2S)-2-amino-6-(3-chloro-4-methyl-5-sulfophenyl)-5-oxohexanoic acid (CID 147947790) is (2S)-2-amino-6-(3-chloro-4-methyl-5-sulfophenyl)-5-oxohexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-(3-chloro-4-methyl-5-sulfophenyl)-5-oxohexanoic acid?
The canonical SMILES for (2S)-2-amino-6-(3-chloro-4-methyl-5-sulfophenyl)-5-oxohexanoic acid is Cc1c(Cl)cc(CC(=O)CC[C@H](N)C(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of (2S)-2-amino-6-(3-chloro-4-methyl-5-sulfophenyl)-5-oxohexanoic acid?
The InChIKey is INAACIVGOAVGPB-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClNO6S/c1-7-10(14)5-8(6-12(7)22(19,20)21)4-9(16)2-3-11(15)13(17)18/h5-6,11H,2-4,15H2,1H3,(H,17,18)(H,19,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-6-(3-chloro-4-methyl-5-sulfophenyl)-5-oxohexanoic acid?
(2S)-2-amino-6-(3-chloro-4-methyl-5-sulfophenyl)-5-oxohexanoic acid has a molecular weight of 349.79 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(3-chloro-4-methyl-5-sulfophenyl)-5-oxohexanoic acid is sourced from PubChem (CID 147947790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).