2-[[(3-amino-2-phenylpropanoyl)amino]methyl]butanoic acid

C14H20N2O3 — CID 65224288

IUPAC2-[[(3-amino-2-phenylpropanoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)C(CN)c1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-2-10(14(18)19)9-16-13(17)12(8-15)11-6-4-3-5-7-11/h3-7,10,12H,2,8-9,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyKALYJBFRWFZXHL-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.96
Rot. Bonds7

About 2-[[(3-amino-2-phenylpropanoyl)amino]methyl]butanoic acid

2-[[(3-amino-2-phenylpropanoyl)amino]methyl]butanoic acid (PubChem CID 65224288) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[[(3-amino-2-phenylpropanoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(3-amino-2-phenylpropanoyl)amino]methyl]butanoic acid
PubChem CID65224288
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[[(3-amino-2-phenylpropanoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)C(CN)c1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-2-10(14(18)19)9-16-13(17)12(8-15)11-6-4-3-5-7-11/h3-7,10,12H,2,8-9,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyKALYJBFRWFZXHL-UHFFFAOYSA-N
XLogP0.96
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-(2-ethylhexyl)-2-phenylpropanamide
CID 62878370
2-[[(3-amino-2-phenylpropanoyl)amino]methyl]-3-methylbutanoic acid
CID 65224383
3-amino-N-(2-hydroxy-3-methylbutyl)-2-phenylpropanamide
CID 113492233
4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid
CID 119253008
1-amino-4-ethyl-2-phenylhexan-3-one
CID 116567120
3-amino-N-(2-cyclopropylpropyl)-2-phenylpropanamide
CID 115738526
3-amino-2-phenyl-N-(2-phenylethyl)propanamide
CID 62879042
3-amino-2-phenyl-N-(1-phenylpropyl)propanamide
CID 62878381
3-amino-N-(2-ethyl-2-hydroxybutyl)-2-phenylpropanamide
CID 65106734
3-amino-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-phenylpropanamide
CID 103814209
4-amino-N-(2-methylpropyl)-2-phenylbutanamide
CID 112515492
3-amino-N-(2-hydroxy-2-methylbutyl)-2-phenylpropanamide
CID 65106056

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-amino-2-phenylpropanoyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(3-amino-2-phenylpropanoyl)amino]methyl]butanoic acid (CID 65224288) is 2-[[(3-amino-2-phenylpropanoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(3-amino-2-phenylpropanoyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(3-amino-2-phenylpropanoyl)amino]methyl]butanoic acid is CCC(CNC(=O)C(CN)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(3-amino-2-phenylpropanoyl)amino]methyl]butanoic acid?
The InChIKey is KALYJBFRWFZXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-10(14(18)19)9-16-13(17)12(8-15)11-6-4-3-5-7-11/h3-7,10,12H,2,8-9,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[(3-amino-2-phenylpropanoyl)amino]methyl]butanoic acid?
2-[[(3-amino-2-phenylpropanoyl)amino]methyl]butanoic acid has a molecular weight of 264.32 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-amino-2-phenylpropanoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65224288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).