2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid

C14H18N2O5 — CID 10469684

IUPAC2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid
SMILESNCCCCC(NC(=O)c1ccccc1C(=O)O)C(=O)O
InChIInChI=1S/C14H18N2O5/c15-8-4-3-7-11(14(20)21)16-12(17)9-5-1-2-6-10(9)13(18)19/h1-2,5-6,11H,3-4,7-8,15H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyRJKXHDVNBMLLRE-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.70
Rot. Bonds8

About 2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid

2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid (PubChem CID 10469684) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid
PubChem CID10469684
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid
SMILESNCCCCC(NC(=O)c1ccccc1C(=O)O)C(=O)O
InChIInChI=1S/C14H18N2O5/c15-8-4-3-7-11(14(20)21)16-12(17)9-5-1-2-6-10(9)13(18)19/h1-2,5-6,11H,3-4,7-8,15H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyRJKXHDVNBMLLRE-UHFFFAOYSA-N
XLogP0.70
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-amino-2-[(2-benzoylbenzoyl)amino]hexanoic acid
CID 22873096
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
CID 7010495
(2S)-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoic acid
CID 7015183
(2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid
CID 57078416
3-[[5-acetamido-6-[[1-[[6-amino-1-[[1-[[1-carboxy-5-[(3-carboxy-2-hydroxybenzoyl)amino]pentyl]amino]-6-[(3-carboxy-2-hydroxybenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(3-carboxy-2-hydroxybenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-hydroxybenzoic acid
CID 166718392
N-[(2R)-6-amino-1-(hydroxyamino)-1-oxohexan-2-yl]benzamide
CID 20646768
(2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid
CID 175082787
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
CID 71314526
2-[(2-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242891
(2S)-6-amino-2-(phenoxyamino)hexanoic acid
CID 20593385

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid (CID 10469684) is 2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid is NCCCCC(NC(=O)c1ccccc1C(=O)O)C(=O)O.
What is the InChIKey of 2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid?
The InChIKey is RJKXHDVNBMLLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c15-8-4-3-7-11(14(20)21)16-12(17)9-5-1-2-6-10(9)13(18)19/h1-2,5-6,11H,3-4,7-8,15H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid?
2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.70, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid is sourced from PubChem (CID 10469684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).