3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-5-chloro-2-hydroxybenzoic acid

C11H12ClN3O6 — CID 53377662

IUPAC3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-5-chloro-2-hydroxybenzoic acid
SMILESN[C@@H](CNC(=O)Nc1cc(Cl)cc(C(=O)O)c1O)C(=O)O
InChIInChI=1S/C11H12ClN3O6/c12-4-1-5(9(17)18)8(16)7(2-4)15-11(21)14-3-6(13)10(19)20/h1-2,6,16H,3,13H2,(H,17,18)(H,19,20)(H2,14,15,21)/t6-/m0/s1
InChIKeyABDTXLCFXMFGLR-LURJTMIESA-N
MW317.69 g/mol
LogP0.28
Rot. Bonds5

About 3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-5-chloro-2-hydroxybenzoic acid

3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-5-chloro-2-hydroxybenzoic acid (PubChem CID 53377662) has the molecular formula C11H12ClN3O6 and a molecular weight of 317.69 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-5-chloro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-5-chloro-2-hydroxybenzoic acid
PubChem CID53377662
Molecular FormulaC11H12ClN3O6
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC Name3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-5-chloro-2-hydroxybenzoic acid
SMILESN[C@@H](CNC(=O)Nc1cc(Cl)cc(C(=O)O)c1O)C(=O)O
InChIInChI=1S/C11H12ClN3O6/c12-4-1-5(9(17)18)8(16)7(2-4)15-11(21)14-3-6(13)10(19)20/h1-2,6,16H,3,13H2,(H,17,18)(H,19,20)(H2,14,15,21)/t6-/m0/s1
InChIKeyABDTXLCFXMFGLR-LURJTMIESA-N
XLogP0.28
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.69
LogP ≤ 50.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-acetamido-2-hydroxy-5-sulfophenyl)carbamoylamino]-2-aminopropanoic acid
CID 78105135
3-acetamido-5-chloro-2-hydroxybenzoic acid
CID 165348968
3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid
CID 53379293
5-chloro-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 61187936
4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid
CID 62692918
(2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840607
4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 61158455
tetrakis(3,5-dichloro-2-hydroxybenzoic acid);titanium
CID 170560520
2-[[(2R)-2-aminopentanoyl]amino]-3,5-dichlorobenzoic acid
CID 107569132
2-[(2-amino-4-methylpentanoyl)amino]-3,5-dichlorobenzoic acid
CID 61161551
2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65219401
2-amino-3-(3,5-dichlorophenyl)propanoic acid;hydrochloride
CID 11380226

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-5-chloro-2-hydroxybenzoic acid?
The IUPAC name of 3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-5-chloro-2-hydroxybenzoic acid (CID 53377662) is 3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-5-chloro-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-5-chloro-2-hydroxybenzoic acid?
The canonical SMILES for 3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-5-chloro-2-hydroxybenzoic acid is N[C@@H](CNC(=O)Nc1cc(Cl)cc(C(=O)O)c1O)C(=O)O.
What is the InChIKey of 3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-5-chloro-2-hydroxybenzoic acid?
The InChIKey is ABDTXLCFXMFGLR-LURJTMIESA-N. The full InChI is InChI=1S/C11H12ClN3O6/c12-4-1-5(9(17)18)8(16)7(2-4)15-11(21)14-3-6(13)10(19)20/h1-2,6,16H,3,13H2,(H,17,18)(H,19,20)(H2,14,15,21)/t6-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-5-chloro-2-hydroxybenzoic acid?
3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-5-chloro-2-hydroxybenzoic acid has a molecular weight of 317.69 g/mol, XLogP of 0.28, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-5-chloro-2-hydroxybenzoic acid is sourced from PubChem (CID 53377662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).