6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid

C15H20N2O4 — CID 76799570

IUPAC6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid
SMILESCC(=O)c1cccc(C(=O)NCCCCC(N)C(=O)O)c1
InChIInChI=1S/C15H20N2O4/c1-10(18)11-5-4-6-12(9-11)14(19)17-8-3-2-7-13(16)15(20)21/h4-6,9,13H,2-3,7-8,16H2,1H3,(H,17,19)(H,20,21)
InChIKeyLDSHYKNFKCVFKE-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.20
Rot. Bonds8

About 6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid

6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid (PubChem CID 76799570) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid.

Molecular Properties

Compound Name6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid
PubChem CID76799570
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid
SMILESCC(=O)c1cccc(C(=O)NCCCCC(N)C(=O)O)c1
InChIInChI=1S/C15H20N2O4/c1-10(18)11-5-4-6-12(9-11)14(19)17-8-3-2-7-13(16)15(20)21/h4-6,9,13H,2-3,7-8,16H2,1H3,(H,17,19)(H,20,21)
InChIKeyLDSHYKNFKCVFKE-UHFFFAOYSA-N
XLogP1.20
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid;(2S)-6-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-aminohexanoic acid;(2S)-2-amino-6-[(5-prop-1-en-2-ylthiophene-2-carbonyl)amino]hexanoic acid;hydrochloride
CID 158518948
(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
CID 70353770
(2R)-2-amino-6-[(2-benzoylbenzoyl)amino]hexanoic acid
CID 67015249
N-(5,6-diamino-6-oxohexyl)-3-(hydroxymethyl)benzamide
CID 143526103
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid
CID 104682792
(2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid
CID 102361708
(2S)-2-amino-5-[[2-(4-methyl-2-pyridinyl)pyridine-4-carbonyl]amino]pentanoic acid
CID 101231811
2-amino-4-[[3-(difluoromethoxy)benzoyl]amino]butanoic acid
CID 67330500
2-amino-6-(2-oxopropanoylamino)hexanoic acid
CID 59658344
N-[(5S)-5,6-diamino-6-oxohexyl]benzamide;ethane;methoxyethane
CID 90715248
(2S)-2-[bis(carboxymethyl)amino]-6-[[3-[[(5S)-5-carboxy-5-[carboxymethyl(hydroxymethyl)amino]pentyl]carbamoyl]benzoyl]amino]hexanoic acid
CID 59906114

Frequently Asked Questions

What is the IUPAC name of 6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid?
The IUPAC name of 6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid (CID 76799570) is 6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid.
What is the SMILES notation for 6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid?
The canonical SMILES for 6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid is CC(=O)c1cccc(C(=O)NCCCCC(N)C(=O)O)c1.
What is the InChIKey of 6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid?
The InChIKey is LDSHYKNFKCVFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(18)11-5-4-6-12(9-11)14(19)17-8-3-2-7-13(16)15(20)21/h4-6,9,13H,2-3,7-8,16H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid?
6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid is sourced from PubChem (CID 76799570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).