2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid

C15H20N2O4 — CID 119234020

IUPAC2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid
SMILESCC(=O)NC(C)C(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O4/c1-10(17-11(2)18)14(19)16-9-13(15(20)21)8-12-6-4-3-5-7-12/h3-7,10,13H,8-9H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyOWAJPRNBXRSHNQ-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.57
Rot. Bonds7

About 2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid

2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid (PubChem CID 119234020) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid
PubChem CID119234020
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid
SMILESCC(=O)NC(C)C(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O4/c1-10(17-11(2)18)14(19)16-9-13(15(20)21)8-12-6-4-3-5-7-12/h3-7,10,13H,8-9H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyOWAJPRNBXRSHNQ-UHFFFAOYSA-N
XLogP0.57
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[[(2R)-2-acetamidopropanoyl]amino]methyl]-3-(4-methylphenyl)propanoic acid
CID 97070336
2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid
CID 119233396
2-benzyl-3-[2-(furan-3-carbonylamino)propanoylamino]propanoic acid
CID 119233505
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 167024634
(2S)-2-acetamido-N-(2-phenylethyl)propanamide
CID 51647688
2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid
CID 119233768
(2S)-2-acetamido-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]propanamide
CID 167024593
(2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 97234377
2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 119234004
2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid
CID 119233945
(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide
CID 101137790
(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid (CID 119234020) is 2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid is CC(=O)NC(C)C(=O)NCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid?
The InChIKey is OWAJPRNBXRSHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(17-11(2)18)14(19)16-9-13(15(20)21)8-12-6-4-3-5-7-12/h3-7,10,13H,8-9H2,1-2H3,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid?
2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid has a molecular weight of 292.34 g/mol, XLogP of 0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 119234020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).