3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid

C13H16N2O4 — CID 57199276

IUPAC3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C13H16N2O4/c14-11(6-9-4-2-1-3-5-9)13(19)15-10(8-16)7-12(17)18/h1-5,8,10-11H,6-7,14H2,(H,15,19)(H,17,18)/t10?,11-/m0/s1
InChIKeyMATAIZKCAGHFLM-DTIOYNMSSA-N
MW264.28 g/mol
LogP-0.29
Rot. Bonds7

About 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid

3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 57199276) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid
PubChem CID57199276
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C13H16N2O4/c14-11(6-9-4-2-1-3-5-9)13(19)15-10(8-16)7-12(17)18/h1-5,8,10-11H,6-7,14H2,(H,15,19)(H,17,18)/t10?,11-/m0/s1
InChIKeyMATAIZKCAGHFLM-DTIOYNMSSA-N
XLogP-0.29
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide
CID 18610413
2-amino-N-(1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide;copper
CID 173080162
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid
CID 18607776
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide
CID 18658342
(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 123994187
(2S)-2-amino-N-[(2S)-2-amino-3-phenylpropanoyl]-3-phenylpropanamide
CID 21116073
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]propanamide
CID 90694268
(4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 22813242
(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 123323060
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 173062166
(2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide
CID 175689376

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid (CID 57199276) is 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid is N[C@@H](Cc1ccccc1)C(=O)NC(C=O)CC(=O)O.
What is the InChIKey of 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The InChIKey is MATAIZKCAGHFLM-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H16N2O4/c14-11(6-9-4-2-1-3-5-9)13(19)15-10(8-16)7-12(17)18/h1-5,8,10-11H,6-7,14H2,(H,15,19)(H,17,18)/t10?,11-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 264.28 g/mol, XLogP of -0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 57199276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).