2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid

C12H15ClN2O6S — CID 54587968

IUPAC2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid
SMILESCc1c(Cl)cc(NC(=O)CCC(N)C(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C12H15ClN2O6S/c1-6-8(13)4-7(5-10(6)22(19,20)21)15-11(16)3-2-9(14)12(17)18/h4-5,9H,2-3,14H2,1H3,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeyGWNUGDBDJPTJHP-UHFFFAOYSA-N
MW350.78 g/mol
LogP1.03
Rot. Bonds6

About 2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid

2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid (PubChem CID 54587968) has the molecular formula C12H15ClN2O6S and a molecular weight of 350.78 g/mol. Its IUPAC name is 2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid
PubChem CID54587968
Molecular FormulaC12H15ClN2O6S
Molecular Weight350.78 g/mol
Exact Mass350.03
IUPAC Name2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid
SMILESCc1c(Cl)cc(NC(=O)CCC(N)C(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C12H15ClN2O6S/c1-6-8(13)4-7(5-10(6)22(19,20)21)15-11(16)3-2-9(14)12(17)18/h4-5,9H,2-3,14H2,1H3,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeyGWNUGDBDJPTJHP-UHFFFAOYSA-N
XLogP1.03
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoyloxy]propanoic acid
CID 54587970
(2S)-2-amino-6-(3-chloro-4-methyl-5-sulfophenyl)-5-oxohexanoic acid
CID 147947790
(2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid
CID 123936352
(2S)-2-amino-5-(5-bromo-2-sulfoanilino)-5-oxopentanoic acid
CID 45275790
3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamothioylamino]propanoic acid
CID 160942293
2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid
CID 56967897
(2S)-2-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 101158514
2-amino-5-[(4-methoxynaphthalen-2-yl)amino]-5-oxopentanoic acid
CID 4060966
5-acetamido-2-amino-3-chlorobenzenesulfonic acid
CID 101429249
4-amino-N-(3-chloro-4-methylphenyl)pentanamide;hydrochloride
CID 120558654
(2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid
CID 131873945
5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid
CID 12873554

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid (CID 54587968) is 2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid is Cc1c(Cl)cc(NC(=O)CCC(N)C(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid?
The InChIKey is GWNUGDBDJPTJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O6S/c1-6-8(13)4-7(5-10(6)22(19,20)21)15-11(16)3-2-9(14)12(17)18/h4-5,9H,2-3,14H2,1H3,(H,15,16)(H,17,18)(H,19,20,21).
What are the key properties of 2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid?
2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid has a molecular weight of 350.78 g/mol, XLogP of 1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid is sourced from PubChem (CID 54587968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).