3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid

C13H15NO5 — CID 122065103

IUPAC3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO5/c1-8(12(16)17)11(15)14-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t8?,10-/m1/s1
InChIKeyWUXNFVGIRLSOFX-LHIURRSHSA-N
MW265.26 g/mol
LogP0.52
Rot. Bonds6

About 3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid

3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid (PubChem CID 122065103) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
PubChem CID122065103
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO5/c1-8(12(16)17)11(15)14-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t8?,10-/m1/s1
InChIKeyWUXNFVGIRLSOFX-LHIURRSHSA-N
XLogP0.52
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.52
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-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
CID 22859218
(2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 102267737
(2R)-2-[(3-amino-2-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 104902011
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid (CID 122065103) is 3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is WUXNFVGIRLSOFX-LHIURRSHSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8(12(16)17)11(15)14-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t8?,10-/m1/s1.
What are the key properties of 3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid?
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 265.26 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122065103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).