(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide

C13H17N3O3 — CID 18610413

IUPAC(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide
SMILESNC(=O)C[C@@H](C=O)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H17N3O3/c14-11(6-9-4-2-1-3-5-9)13(19)16-10(8-17)7-12(15)18/h1-5,8,10-11H,6-7,14H2,(H2,15,18)(H,16,19)/t10-,11-/m0/s1
InChIKeyJBLPMDWAUIDUCC-QWRGUYRKSA-N
MW263.30 g/mol
LogP-0.88
Rot. Bonds7

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

(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide (PubChem CID 18610413) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide
PubChem CID18610413
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide
SMILESNC(=O)C[C@@H](C=O)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H17N3O3/c14-11(6-9-4-2-1-3-5-9)13(19)16-10(8-17)7-12(15)18/h1-5,8,10-11H,6-7,14H2,(H2,15,18)(H,16,19)/t10-,11-/m0/s1
InChIKeyJBLPMDWAUIDUCC-QWRGUYRKSA-N
XLogP-0.88
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-0.88
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

3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 57199276
(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 123994187
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
2-amino-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 107861017
(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
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
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 (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide?
The IUPAC name of (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide (CID 18610413) is (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide.
What is the SMILES notation for (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide?
The canonical SMILES for (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide is NC(=O)C[C@@H](C=O)NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide?
The InChIKey is JBLPMDWAUIDUCC-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17N3O3/c14-11(6-9-4-2-1-3-5-9)13(19)16-10(8-17)7-12(15)18/h1-5,8,10-11H,6-7,14H2,(H2,15,18)(H,16,19)/t10-,11-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide?
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide has a molecular weight of 263.30 g/mol, XLogP of -0.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide is sourced from PubChem (CID 18610413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).