4-[benzyl(2-ethylbutanoyl)amino]butanoic acid

C17H25NO3 — CID 120606664

IUPAC4-[benzyl(2-ethylbutanoyl)amino]butanoic acid
SMILESCCC(CC)C(=O)N(CCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H25NO3/c1-3-15(4-2)17(21)18(12-8-11-16(19)20)13-14-9-6-5-7-10-14/h5-7,9-10,15H,3-4,8,11-13H2,1-2H3,(H,19,20)
InChIKeyCIQQNGBIZGVCBC-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.32
Rot. Bonds9

About 4-[benzyl(2-ethylbutanoyl)amino]butanoic acid

4-[benzyl(2-ethylbutanoyl)amino]butanoic acid (PubChem CID 120606664) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[benzyl(2-ethylbutanoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[benzyl(2-ethylbutanoyl)amino]butanoic acid
PubChem CID120606664
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-[benzyl(2-ethylbutanoyl)amino]butanoic acid
SMILESCCC(CC)C(=O)N(CCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H25NO3/c1-3-15(4-2)17(21)18(12-8-11-16(19)20)13-14-9-6-5-7-10-14/h5-7,9-10,15H,3-4,8,11-13H2,1-2H3,(H,19,20)
InChIKeyCIQQNGBIZGVCBC-UHFFFAOYSA-N
XLogP3.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
6-[benzyl(propyl)amino]-6-oxohexanoic acid
CID 43579947
4-[benzyl-[2-(furan-2-carbonylamino)propanoyl]amino]butanoic acid
CID 120536344
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
N-(3-aminopropyl)-N-benzyl-2,3-dimethylbutanamide
CID 107365679
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
(2S)-2-amino-N-(3-amino-3-oxopropyl)-N-benzylbutanamide;hydrochloride
CID 119275227
6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
CID 60948107
N-benzyl-2-methyl-N-[(2S)-2-methylbutyl]butanamide
CID 166510435
2-(aminomethyl)-N-benzyl-4,4-dimethyl-N-propylpentanamide
CID 107471232
5-[[benzyl(ethyl)carbamoyl]amino]hexanoic acid
CID 82846735

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(2-ethylbutanoyl)amino]butanoic acid?
The IUPAC name of 4-[benzyl(2-ethylbutanoyl)amino]butanoic acid (CID 120606664) is 4-[benzyl(2-ethylbutanoyl)amino]butanoic acid.
What is the SMILES notation for 4-[benzyl(2-ethylbutanoyl)amino]butanoic acid?
The canonical SMILES for 4-[benzyl(2-ethylbutanoyl)amino]butanoic acid is CCC(CC)C(=O)N(CCCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[benzyl(2-ethylbutanoyl)amino]butanoic acid?
The InChIKey is CIQQNGBIZGVCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-15(4-2)17(21)18(12-8-11-16(19)20)13-14-9-6-5-7-10-14/h5-7,9-10,15H,3-4,8,11-13H2,1-2H3,(H,19,20).
What are the key properties of 4-[benzyl(2-ethylbutanoyl)amino]butanoic acid?
4-[benzyl(2-ethylbutanoyl)amino]butanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(2-ethylbutanoyl)amino]butanoic acid is sourced from PubChem (CID 120606664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).