2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-methylbutanoic acid

C15H20N2O4 — CID 150044333

IUPAC2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C15H20N2O4/c1-9(2)12(15(20)21)14(19)17-11(13(16)18)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H2,16,18)(H,17,19)(H,20,21)/t11-,12?/m1/s1
InChIKeyDJYKQADUWGRXDN-JHJMLUEUSA-N
MW292.33 g/mol
LogP0.56
Rot. Bonds7

About 2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-methylbutanoic acid

2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-methylbutanoic acid (PubChem CID 150044333) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-methylbutanoic acid
PubChem CID150044333
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C15H20N2O4/c1-9(2)12(15(20)21)14(19)17-11(13(16)18)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H2,16,18)(H,17,19)(H,20,21)/t11-,12?/m1/s1
InChIKeyDJYKQADUWGRXDN-JHJMLUEUSA-N
XLogP0.56
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanamide
CID 119306654
N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 71442039
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide
CID 11739138
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2,3-dimethylpentanamide
CID 71036532
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)butanamide
CID 5077890
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide
CID 4599499
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
(3S)-3-amino-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-benzyl-4-oxobutanoic acid
CID 67911828
(2S,3S)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide;hydrochloride
CID 118816009
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 95773647

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-methylbutanoic acid (CID 150044333) is 2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of 2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-methylbutanoic acid?
The InChIKey is DJYKQADUWGRXDN-JHJMLUEUSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9(2)12(15(20)21)14(19)17-11(13(16)18)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H2,16,18)(H,17,19)(H,20,21)/t11-,12?/m1/s1.
What are the key properties of 2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-methylbutanoic acid?
2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-methylbutanoic acid has a molecular weight of 292.33 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-methylbutanoic acid is sourced from PubChem (CID 150044333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).