2-[(3-acetamido-3-phenylpropanoyl)-methylamino]propanoic acid

C15H20N2O4 — CID 119209228

IUPAC2-[(3-acetamido-3-phenylpropanoyl)-methylamino]propanoic acid
SMILESCC(=O)NC(CC(=O)N(C)C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C15H20N2O4/c1-10(15(20)21)17(3)14(19)9-13(16-11(2)18)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3,(H,16,18)(H,20,21)
InChIKeySBLGTEOIMPCIPP-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.19
Rot. Bonds6

About 2-[(3-acetamido-3-phenylpropanoyl)-methylamino]propanoic acid

2-[(3-acetamido-3-phenylpropanoyl)-methylamino]propanoic acid (PubChem CID 119209228) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[(3-acetamido-3-phenylpropanoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3-acetamido-3-phenylpropanoyl)-methylamino]propanoic acid
PubChem CID119209228
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-[(3-acetamido-3-phenylpropanoyl)-methylamino]propanoic acid
SMILESCC(=O)NC(CC(=O)N(C)C(C)C(=O)O)c1ccccc1
InChIInChI=1S/C15H20N2O4/c1-10(15(20)21)17(3)14(19)9-13(16-11(2)18)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3,(H,16,18)(H,20,21)
InChIKeySBLGTEOIMPCIPP-UHFFFAOYSA-N
XLogP1.19
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetamido-N,N-diethyl-3-phenylpropanamide
CID 78777211
(3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 9406265
(3R)-3-(carbamoylamino)-N-methyl-3-phenyl-N-[(1R)-1-phenylethyl]propanamide
CID 41327189
(3S)-3-acetamido-3-phenylpropanoate
CID 6935995
N-(3-methyl-1-phenylbut-3-enyl)acetamide
CID 69439748
3-acetamido-N-(6-methylheptan-2-yl)-3-phenylpropanamide
CID 78781741
(2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119363670
(3R)-3-acetamido-N-[(2R)-1-methoxypropan-2-yl]-3-phenylpropanamide
CID 94816352
(2S)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119361300
3-acetamido-N-(2-hydroxyphenyl)-3-phenylpropanamide
CID 78796655
(3S)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 8751486
(3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752320

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetamido-3-phenylpropanoyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(3-acetamido-3-phenylpropanoyl)-methylamino]propanoic acid (CID 119209228) is 2-[(3-acetamido-3-phenylpropanoyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(3-acetamido-3-phenylpropanoyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(3-acetamido-3-phenylpropanoyl)-methylamino]propanoic acid is CC(=O)NC(CC(=O)N(C)C(C)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(3-acetamido-3-phenylpropanoyl)-methylamino]propanoic acid?
The InChIKey is SBLGTEOIMPCIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(15(20)21)17(3)14(19)9-13(16-11(2)18)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3,(H,16,18)(H,20,21).
What are the key properties of 2-[(3-acetamido-3-phenylpropanoyl)-methylamino]propanoic acid?
2-[(3-acetamido-3-phenylpropanoyl)-methylamino]propanoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetamido-3-phenylpropanoyl)-methylamino]propanoic acid is sourced from PubChem (CID 119209228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).