3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid

C14H18N2O5 — CID 2242

IUPAC3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyIAOZJIPTCAWIRG-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.31
Rot. Bonds7

About 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid

3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 2242) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
PubChem CID2242
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyIAOZJIPTCAWIRG-UHFFFAOYSA-N
XLogP-0.31
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 134601
Enalapril
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Ubenimex
CID 72172
Imidapril
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Phenylacetylglutamine
CID 92258
N-Acetyl-L-phenylalanine
CID 74839
Neotame
CID 9810996
L-Phenylalanyl-L-phenylalanine
CID 6993090
Phe-Gly
CID 6992304
Afalanine
CID 2000
Sch 32615
CID 5486715
gamma-L-Glutamyl-L-phenylalanine
CID 111299

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid (CID 2242) is 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid is COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is IAOZJIPTCAWIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid?
3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 294.31 g/mol, XLogP of -0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 2242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).