2-[acetyl(benzyl)amino]-3-phenylpropanoic acid

C18H19NO3 — CID 15325398

IUPAC2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
SMILESCC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H19NO3/c1-14(20)19(13-16-10-6-3-7-11-16)17(18(21)22)12-15-8-4-2-5-9-15/h2-11,17H,12-13H2,1H3,(H,21,22)
InChIKeyVUDLKTVFPLUXPD-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.73
Rot. Bonds6

About 2-[acetyl(benzyl)amino]-3-phenylpropanoic acid

2-[acetyl(benzyl)amino]-3-phenylpropanoic acid (PubChem CID 15325398) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-[acetyl(benzyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
PubChem CID15325398
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
SMILESCC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H19NO3/c1-14(20)19(13-16-10-6-3-7-11-16)17(18(21)22)12-15-8-4-2-5-9-15/h2-11,17H,12-13H2,1H3,(H,21,22)
InChIKeyVUDLKTVFPLUXPD-UHFFFAOYSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
2-[acetyl(benzyl)amino]propanoic acid
CID 11053213
(2S)-2-[acetyl(benzyl)amino]propanoic acid
CID 39244624
N-benzyl-N-propan-2-ylacetamide
CID 23534449
(2S)-2-[acetyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid
CID 101448883
(2S)-2-[acetyl-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid
CID 177488142
(2S)-2-[acetyl-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid
CID 101448885
(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid
CID 142648792
N-benzyl-N-(1-hydroxyethyl)acetamide
CID 54542101
(2S)-2-[acetyl(benzyl)amino]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 10903906
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(benzyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[acetyl(benzyl)amino]-3-phenylpropanoic acid (CID 15325398) is 2-[acetyl(benzyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[acetyl(benzyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[acetyl(benzyl)amino]-3-phenylpropanoic acid is CC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[acetyl(benzyl)amino]-3-phenylpropanoic acid?
The InChIKey is VUDLKTVFPLUXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-14(20)19(13-16-10-6-3-7-11-16)17(18(21)22)12-15-8-4-2-5-9-15/h2-11,17H,12-13H2,1H3,(H,21,22).
What are the key properties of 2-[acetyl(benzyl)amino]-3-phenylpropanoic acid?
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid has a molecular weight of 297.35 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(benzyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 15325398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).