4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid

C14H18N2O5 — CID 43357173

IUPAC4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid
SMILESCC(OCc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-9(21-8-10-5-3-2-4-6-10)13(18)16-11(14(19)20)7-12(15)17/h2-6,9,11H,7-8H2,1H3,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyOPCIOUOSIZLDLX-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.04
Rot. Bonds8

About 4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid

4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid (PubChem CID 43357173) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid
PubChem CID43357173
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid
SMILESCC(OCc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-9(21-8-10-5-3-2-4-6-10)13(18)16-11(14(19)20)7-12(15)17/h2-6,9,11H,7-8H2,1H3,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyOPCIOUOSIZLDLX-UHFFFAOYSA-N
XLogP0.04
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-(2-phenylmethoxypropanoylamino)pentanoic acid
CID 43353337
2-(2-phenylmethoxypropanoylamino)hexanoic acid
CID 43469799
(2S)-2-[[(2S)-2-phenylmethoxypropanoyl]amino]propanoic acid
CID 10777126
3-methyl-2-(2-phenylmethoxypropanoylamino)butanoic acid
CID 43354070
(2R)-4-amino-2-(2-methoxypropanoylamino)-4-oxobutanoic acid
CID 107821565
4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid
CID 166977544
4-amino-2-[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 135150640
4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18221848
(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66587525
4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18223244
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
(2R)-4-amino-2-[2-(3-fluorophenoxy)propanoylamino]-4-oxobutanoic acid
CID 107821491

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid (CID 43357173) is 4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid is CC(OCc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid?
The InChIKey is OPCIOUOSIZLDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(21-8-10-5-3-2-4-6-10)13(18)16-11(14(19)20)7-12(15)17/h2-6,9,11H,7-8H2,1H3,(H2,15,17)(H,16,18)(H,19,20).
What are the key properties of 4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid?
4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-(2-phenylmethoxypropanoylamino)butanoic acid is sourced from PubChem (CID 43357173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).