2-acetamido-3-phenylbutanoic acid

C12H15NO3 — CID 14036079

IUPAC2-acetamido-3-phenylbutanoic acid
SMILESCC(=O)NC(C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-8(10-6-4-3-5-7-10)11(12(15)16)13-9(2)14/h3-8,11H,1-2H3,(H,13,14)(H,15,16)
InChIKeyCLCIVJWWHIVDLA-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.38
Rot. Bonds4

About 2-acetamido-3-phenylbutanoic acid

2-acetamido-3-phenylbutanoic acid (PubChem CID 14036079) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-acetamido-3-phenylbutanoic acid.

Molecular Properties

Compound Name2-acetamido-3-phenylbutanoic acid
PubChem CID14036079
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-acetamido-3-phenylbutanoic acid
SMILESCC(=O)NC(C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-8(10-6-4-3-5-7-10)11(12(15)16)13-9(2)14/h3-8,11H,1-2H3,(H,13,14)(H,15,16)
InChIKeyCLCIVJWWHIVDLA-UHFFFAOYSA-N
XLogP1.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-benzamido-3-phenylbutanoic acid
CID 18652423
(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylbutanoic acid
CID 176961834
2-hydrazinyl-3-phenylbutanoic acid
CID 55280832
(2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid
CID 40558447
2-acetamido-3-(1H-indol-2-yl)butanoic acid
CID 13400352
N-[(1R)-3-methyl-2-oxo-1-phenylbutyl]acetamide
CID 59237081
(2S)-2-(benzylamino)-3-phenylbutanoic acid
CID 141046976
2-(4-fluoroanilino)-3-phenylbutanoic acid
CID 61305744
2-methyl-3-phenylbutanoic acid
CID 29759
2-acetyl-3-phenylbutanoic acid
CID 12561389
2-acetamido-3-(3-chloro-4-hydroxy-5-methylphenyl)butanoic acid
CID 69064504
carbon monoxide;chromium;N-[(1R)-1-phenylethyl]acetamide
CID 14362564

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-phenylbutanoic acid?
The IUPAC name of 2-acetamido-3-phenylbutanoic acid (CID 14036079) is 2-acetamido-3-phenylbutanoic acid.
What is the SMILES notation for 2-acetamido-3-phenylbutanoic acid?
The canonical SMILES for 2-acetamido-3-phenylbutanoic acid is CC(=O)NC(C(=O)O)C(C)c1ccccc1.
What is the InChIKey of 2-acetamido-3-phenylbutanoic acid?
The InChIKey is CLCIVJWWHIVDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(10-6-4-3-5-7-10)11(12(15)16)13-9(2)14/h3-8,11H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-phenylbutanoic acid?
2-acetamido-3-phenylbutanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-phenylbutanoic acid is sourced from PubChem (CID 14036079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).