(3S)-2-oxo-3-[(4-oxo-4-phenylbutanoyl)amino]-4-phenylbutanamide

C20H20N2O4 — CID 44581193

IUPAC(3S)-2-oxo-3-[(4-oxo-4-phenylbutanoyl)amino]-4-phenylbutanamide
SMILESNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C20H20N2O4/c21-20(26)19(25)16(13-14-7-3-1-4-8-14)22-18(24)12-11-17(23)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H2,21,26)(H,22,24)/t16-/m0/s1
InChIKeyQERIEXWOSMJFTA-INIZCTEOSA-N
MW352.39 g/mol
LogP1.43
Rot. Bonds9

About (3S)-2-oxo-3-[(4-oxo-4-phenylbutanoyl)amino]-4-phenylbutanamide

(3S)-2-oxo-3-[(4-oxo-4-phenylbutanoyl)amino]-4-phenylbutanamide (PubChem CID 44581193) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (3S)-2-oxo-3-[(4-oxo-4-phenylbutanoyl)amino]-4-phenylbutanamide.

Molecular Properties

Compound Name(3S)-2-oxo-3-[(4-oxo-4-phenylbutanoyl)amino]-4-phenylbutanamide
PubChem CID44581193
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(3S)-2-oxo-3-[(4-oxo-4-phenylbutanoyl)amino]-4-phenylbutanamide
SMILESNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C20H20N2O4/c21-20(26)19(25)16(13-14-7-3-1-4-8-14)22-18(24)12-11-17(23)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H2,21,26)(H,22,24)/t16-/m0/s1
InChIKeyQERIEXWOSMJFTA-INIZCTEOSA-N
XLogP1.43
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylpent-4-enamide
CID 145273756
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 123313269
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N'-hydroxyoctanediamide
CID 11002177
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-bromobenzamide
CID 162475674
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-phenylbenzamide
CID 54553924
[2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid
CID 71617467

Frequently Asked Questions

What is the IUPAC name of (3S)-2-oxo-3-[(4-oxo-4-phenylbutanoyl)amino]-4-phenylbutanamide?
The IUPAC name of (3S)-2-oxo-3-[(4-oxo-4-phenylbutanoyl)amino]-4-phenylbutanamide (CID 44581193) is (3S)-2-oxo-3-[(4-oxo-4-phenylbutanoyl)amino]-4-phenylbutanamide.
What is the SMILES notation for (3S)-2-oxo-3-[(4-oxo-4-phenylbutanoyl)amino]-4-phenylbutanamide?
The canonical SMILES for (3S)-2-oxo-3-[(4-oxo-4-phenylbutanoyl)amino]-4-phenylbutanamide is NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)c1ccccc1.
What is the InChIKey of (3S)-2-oxo-3-[(4-oxo-4-phenylbutanoyl)amino]-4-phenylbutanamide?
The InChIKey is QERIEXWOSMJFTA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N2O4/c21-20(26)19(25)16(13-14-7-3-1-4-8-14)22-18(24)12-11-17(23)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H2,21,26)(H,22,24)/t16-/m0/s1.
What are the key properties of (3S)-2-oxo-3-[(4-oxo-4-phenylbutanoyl)amino]-4-phenylbutanamide?
(3S)-2-oxo-3-[(4-oxo-4-phenylbutanoyl)amino]-4-phenylbutanamide has a molecular weight of 352.39 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-oxo-3-[(4-oxo-4-phenylbutanoyl)amino]-4-phenylbutanamide is sourced from PubChem (CID 44581193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).