2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoyloxy]propanoic acid

C11H13ClN2O7S — CID 54587970

IUPAC2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoyloxy]propanoic acid
SMILESCc1c(Cl)cc(NC(=O)OCC(N)C(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C11H13ClN2O7S/c1-5-7(12)2-6(3-9(5)22(18,19)20)14-11(17)21-4-8(13)10(15)16/h2-3,8H,4,13H2,1H3,(H,14,17)(H,15,16)(H,18,19,20)
InChIKeyXKJATIHCDBKYQG-UHFFFAOYSA-N
MW352.75 g/mol
LogP0.86
Rot. Bonds5

About 2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoyloxy]propanoic acid

2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoyloxy]propanoic acid (PubChem CID 54587970) has the molecular formula C11H13ClN2O7S and a molecular weight of 352.75 g/mol. Its IUPAC name is 2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoyloxy]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoyloxy]propanoic acid
PubChem CID54587970
Molecular FormulaC11H13ClN2O7S
Molecular Weight352.75 g/mol
Exact Mass352.01
IUPAC Name2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoyloxy]propanoic acid
SMILESCc1c(Cl)cc(NC(=O)OCC(N)C(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C11H13ClN2O7S/c1-5-7(12)2-6(3-9(5)22(18,19)20)14-11(17)21-4-8(13)10(15)16/h2-3,8H,4,13H2,1H3,(H,14,17)(H,15,16)(H,18,19,20)
InChIKeyXKJATIHCDBKYQG-UHFFFAOYSA-N
XLogP0.86
TPSA156.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.75
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid
CID 54587968
3-aminobenzenesulfonic acid;(2S)-2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamothioylamino]propanoic acid
CID 160942293
(2S)-2-amino-6-(3-chloro-4-methyl-5-sulfophenyl)-5-oxohexanoic acid
CID 147947790
(2S)-2-amino-3-[(4-ethoxyphenyl)carbamoyloxy]propanoic acid
CID 121008998
2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid
CID 63021039
[3-chloro-5-(2-chloroethoxycarbonylamino)-2-(1-chloroethyl)phenyl]carbamic acid
CID 118659098
(2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid
CID 123936352
ethyl N-(3-chloro-4,5-diethoxyphenyl)carbamate
CID 13303966
ethyl N-(4-bromo-3-chloro-5-fluorophenyl)carbamate
CID 130542983
2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid
CID 117437019
2-methylpropyl N-(4-chloro-3-hydroxyphenyl)carbamate
CID 64786534
ethyl N-(3-chloro-4-hydroxyphenyl)carbamate
CID 64787909

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoyloxy]propanoic acid?
The IUPAC name of 2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoyloxy]propanoic acid (CID 54587970) is 2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoyloxy]propanoic acid.
What is the SMILES notation for 2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoyloxy]propanoic acid?
The canonical SMILES for 2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoyloxy]propanoic acid is Cc1c(Cl)cc(NC(=O)OCC(N)C(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoyloxy]propanoic acid?
The InChIKey is XKJATIHCDBKYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O7S/c1-5-7(12)2-6(3-9(5)22(18,19)20)14-11(17)21-4-8(13)10(15)16/h2-3,8H,4,13H2,1H3,(H,14,17)(H,15,16)(H,18,19,20).
What are the key properties of 2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoyloxy]propanoic acid?
2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoyloxy]propanoic acid has a molecular weight of 352.75 g/mol, XLogP of 0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(3-chloro-4-methyl-5-sulfophenyl)carbamoyloxy]propanoic acid is sourced from PubChem (CID 54587970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).