2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid

C18H27NO3 — CID 119233521

IUPAC2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid
SMILESCCC(CC(=O)NCC(Cc1ccccc1)C(=O)O)C(C)C
InChIInChI=1S/C18H27NO3/c1-4-15(13(2)3)11-17(20)19-12-16(18(21)22)10-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyYTMHTALUCVCODT-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.12
Rot. Bonds9

About 2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid

2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid (PubChem CID 119233521) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid
PubChem CID119233521
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid
SMILESCCC(CC(=O)NCC(Cc1ccccc1)C(=O)O)C(C)C
InChIInChI=1S/C18H27NO3/c1-4-15(13(2)3)11-17(20)19-12-16(18(21)22)10-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyYTMHTALUCVCODT-UHFFFAOYSA-N
XLogP3.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-3-[[4-oxo-4-(propylamino)butanoyl]amino]propanoic acid
CID 119233732
2-benzyl-3-[[2-(2-ethoxyphenoxy)acetyl]amino]propanoic acid
CID 119234019
2-benzyl-3-[[2-(4-ethoxyphenoxy)acetyl]amino]propanoic acid
CID 119233936
2-benzyl-3-[[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 119234039
2-benzyl-3-[(2-butoxyacetyl)amino]propanoic acid
CID 119233668
2-[(4-ethoxyphenyl)methyl]-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 119232217
(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624
2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid
CID 119234020
2-benzyl-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoic acid
CID 119233408
(2R)-2-benzyl-3-(2-hydroxypropylamino)propanoic acid
CID 143364500
2-benzyl-3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid
CID 132967793
2-benzyl-3-[(2-cyclopentylacetyl)amino]propanoic acid
CID 119233645

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid (CID 119233521) is 2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid is CCC(CC(=O)NCC(Cc1ccccc1)C(=O)O)C(C)C.
What is the InChIKey of 2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid?
The InChIKey is YTMHTALUCVCODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-4-15(13(2)3)11-17(20)19-12-16(18(21)22)10-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid?
2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid has a molecular weight of 305.42 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid is sourced from PubChem (CID 119233521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).