(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid

C13H16N2O4 — CID 18607776

IUPAC(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C13H16N2O4/c14-11(7-12(17)18)13(19)15-10(8-16)6-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7,14H2,(H,15,19)(H,17,18)/t10-,11-/m0/s1
InChIKeyOJAMBAAUYASIRM-QWRGUYRKSA-N
MW264.28 g/mol
LogP-0.29
Rot. Bonds7

About (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid

(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid (PubChem CID 18607776) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid
PubChem CID18607776
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C13H16N2O4/c14-11(7-12(17)18)13(19)15-10(8-16)6-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7,14H2,(H,15,19)(H,17,18)/t10-,11-/m0/s1
InChIKeyOJAMBAAUYASIRM-QWRGUYRKSA-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

2-amino-N-(1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide;copper
CID 173080162
3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 57199276
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide
CID 18658342
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 139030463
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide
CID 18610413
(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
(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 173062166
(3R)-3-amino-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18341314
[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamic acid
CID 134556289
3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid
CID 54308046
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]propanamide
CID 90694268
(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 (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid (CID 18607776) is (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid is N[C@@H](CC(=O)O)C(=O)N[C@H](C=O)Cc1ccccc1.
What is the InChIKey of (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid?
The InChIKey is OJAMBAAUYASIRM-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H16N2O4/c14-11(7-12(17)18)13(19)15-10(8-16)6-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7,14H2,(H,15,19)(H,17,18)/t10-,11-/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid?
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic 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 (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid is sourced from PubChem (CID 18607776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).