2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid

C15H22N2O4 — CID 81084211

IUPAC2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)c1ccc(CCN)cc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-21-10-2-3-13(15(19)20)17-14(18)12-6-4-11(5-7-12)8-9-16/h4-7,13H,2-3,8-10,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyXISRXZHXDFIYQG-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.80
Rot. Bonds9

About 2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid

2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid (PubChem CID 81084211) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid
PubChem CID81084211
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)c1ccc(CCN)cc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-21-10-2-3-13(15(19)20)17-14(18)12-6-4-11(5-7-12)8-9-16/h4-7,13H,2-3,8-10,16H2,1H3,(H,17,18)(H,19,20)
InChIKeyXISRXZHXDFIYQG-UHFFFAOYSA-N
XLogP0.80
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.80
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

2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic acid
CID 81077743
2-[(4-ethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077077
5-methoxy-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 81077151
5-methoxy-2-[(4-methoxybenzoyl)amino]pentanoic acid
CID 81077484
5-methoxy-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 81085643
5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 81085680
2-[(3,4-dimethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077142
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
2-[(4-fluoro-3-methylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076583
(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 22838808
2-[(3-hydroxy-4-methylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076917
2-[(3,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076564

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid?
The IUPAC name of 2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid (CID 81084211) is 2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid?
The canonical SMILES for 2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid is COCCCC(NC(=O)c1ccc(CCN)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid?
The InChIKey is XISRXZHXDFIYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-21-10-2-3-13(15(19)20)17-14(18)12-6-4-11(5-7-12)8-9-16/h4-7,13H,2-3,8-10,16H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid?
2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid has a molecular weight of 294.35 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-aminoethyl)benzoyl]amino]-5-methoxypentanoic acid is sourced from PubChem (CID 81084211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).