2-[[2-[[(2R)-2-aminopropyl]amino]-2-oxoacetyl]amino]benzoic acid

C12H15N3O4 — CID 139060617

IUPAC2-[[2-[[(2R)-2-aminopropyl]amino]-2-oxoacetyl]amino]benzoic acid
SMILESC[C@@H](N)CNC(=O)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C12H15N3O4/c1-7(13)6-14-10(16)11(17)15-9-5-3-2-4-8(9)12(18)19/h2-5,7H,6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)/t7-/m1/s1
InChIKeyNZAOPMJLWGFELP-SSDOTTSWSA-N
MW265.27 g/mol
LogP-0.21
Rot. Bonds4

About 2-[[2-[[(2R)-2-aminopropyl]amino]-2-oxoacetyl]amino]benzoic acid

2-[[2-[[(2R)-2-aminopropyl]amino]-2-oxoacetyl]amino]benzoic acid (PubChem CID 139060617) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-[[2-[[(2R)-2-aminopropyl]amino]-2-oxoacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[[(2R)-2-aminopropyl]amino]-2-oxoacetyl]amino]benzoic acid
PubChem CID139060617
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-[[2-[[(2R)-2-aminopropyl]amino]-2-oxoacetyl]amino]benzoic acid
SMILESC[C@@H](N)CNC(=O)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C12H15N3O4/c1-7(13)6-14-10(16)11(17)15-9-5-3-2-4-8(9)12(18)19/h2-5,7H,6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)/t7-/m1/s1
InChIKeyNZAOPMJLWGFELP-SSDOTTSWSA-N
XLogP-0.21
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-hydroxyethylamino)-2-oxoacetyl]amino]benzoic acid
CID 4026783
methyl 2-[[2-(2-hydroxypropylamino)-2-oxoacetyl]amino]benzoate
CID 108512393
2-[[(2R)-2-amino-2-phenylacetyl]amino]benzoic acid
CID 61157364
N-(4-hydroxy-2-methylbutyl)-N'-(2-phenylphenyl)oxamide
CID 111490995
CID 170843062
CID 170843062
2-[[2-amino-2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 106312235
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 61157183
2-(butan-2-ylamino)benzoic acid
CID 19609454
N-[(2R)-2-hydroxy-2-phenylethyl]-N'-[2-(pyrrolidine-1-carbonyl)phenyl]oxamide
CID 41010376
N-(2-carbamoylphenyl)-N'-propan-2-yloxamide
CID 108503318
methyl 2-[[2-(3-methylbutylamino)-2-oxoacetyl]amino]benzoate
CID 108512526

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2R)-2-aminopropyl]amino]-2-oxoacetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[[(2R)-2-aminopropyl]amino]-2-oxoacetyl]amino]benzoic acid (CID 139060617) is 2-[[2-[[(2R)-2-aminopropyl]amino]-2-oxoacetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[[(2R)-2-aminopropyl]amino]-2-oxoacetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[[(2R)-2-aminopropyl]amino]-2-oxoacetyl]amino]benzoic acid is C[C@@H](N)CNC(=O)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[[(2R)-2-aminopropyl]amino]-2-oxoacetyl]amino]benzoic acid?
The InChIKey is NZAOPMJLWGFELP-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-7(13)6-14-10(16)11(17)15-9-5-3-2-4-8(9)12(18)19/h2-5,7H,6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)/t7-/m1/s1.
What are the key properties of 2-[[2-[[(2R)-2-aminopropyl]amino]-2-oxoacetyl]amino]benzoic acid?
2-[[2-[[(2R)-2-aminopropyl]amino]-2-oxoacetyl]amino]benzoic acid has a molecular weight of 265.27 g/mol, XLogP of -0.21, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2R)-2-aminopropyl]amino]-2-oxoacetyl]amino]benzoic acid is sourced from PubChem (CID 139060617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).