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

C15H22N2O3 — CID 65224383

IUPAC2-[[(3-amino-2-phenylpropanoyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)C(CN)c1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-10(2)13(15(19)20)9-17-14(18)12(8-16)11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyTXYBMHSXKZPPML-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.20
Rot. Bonds7

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

2-[[(3-amino-2-phenylpropanoyl)amino]methyl]-3-methylbutanoic acid (PubChem CID 65224383) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[[(3-amino-2-phenylpropanoyl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(3-amino-2-phenylpropanoyl)amino]methyl]-3-methylbutanoic acid
PubChem CID65224383
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[[(3-amino-2-phenylpropanoyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)C(CN)c1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-10(2)13(15(19)20)9-17-14(18)12(8-16)11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyTXYBMHSXKZPPML-UHFFFAOYSA-N
XLogP1.20
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-(2-hydroxy-3-methylbutyl)-2-phenylpropanamide
CID 113492233
2-[[[(2R)-2-amino-2-phenylacetyl]amino]methyl]-3-methylbutanoic acid
CID 65224075
2-[[(3-amino-2-phenylpropanoyl)amino]methyl]butanoic acid
CID 65224288
3-amino-N-(2-cyclopropylpropyl)-2-phenylpropanamide
CID 115738526
2-[[(2-methoxy-2-phenylacetyl)amino]methyl]-3-methylbutanoic acid
CID 65219999
2-[(3-amino-2-phenylpropanoyl)amino]-3-methylbutanamide
CID 106344661
3-amino-2-phenyl-N-(2-phenylethyl)propanamide
CID 62879042
3-amino-N-(2-ethyl-2-hydroxybutyl)-2-phenylpropanamide
CID 65106734
3-amino-N-(2-hydroxy-2,4-dimethylpentyl)-2-phenylpropanamide
CID 66174479
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-phenylacetic acid
CID 65227274
4-amino-N-(2-methylpropyl)-2-phenylbutanamide
CID 112515492
2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid
CID 120688095

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-amino-2-phenylpropanoyl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(3-amino-2-phenylpropanoyl)amino]methyl]-3-methylbutanoic acid (CID 65224383) is 2-[[(3-amino-2-phenylpropanoyl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(3-amino-2-phenylpropanoyl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(3-amino-2-phenylpropanoyl)amino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)C(CN)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(3-amino-2-phenylpropanoyl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is TXYBMHSXKZPPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)13(15(19)20)9-17-14(18)12(8-16)11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[(3-amino-2-phenylpropanoyl)amino]methyl]-3-methylbutanoic acid?
2-[[(3-amino-2-phenylpropanoyl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.20, 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]-3-methylbutanoic acid is sourced from PubChem (CID 65224383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).