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

C21H22N2O5 — CID 44581195

IUPAC(3S)-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
SMILESCOc1ccccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C21H22N2O5/c1-28-18-10-6-5-9-15(18)17(24)11-12-19(25)23-16(20(26)21(22)27)13-14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3,(H2,22,27)(H,23,25)/t16-/m0/s1
InChIKeyHQVMFCKZWHVEHX-INIZCTEOSA-N
MW382.42 g/mol
LogP1.44
Rot. Bonds10

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

(3S)-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide (PubChem CID 44581195) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (3S)-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name(3S)-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
PubChem CID44581195
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(3S)-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
SMILESCOc1ccccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C21H22N2O5/c1-28-18-10-6-5-9-15(18)17(24)11-12-19(25)23-16(20(26)21(22)27)13-14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3,(H2,22,27)(H,23,25)/t16-/m0/s1
InChIKeyHQVMFCKZWHVEHX-INIZCTEOSA-N
XLogP1.44
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 1928169
2-Methoxy-N-(3-methyl-2-phenyl-butyl)-benzamide
CID 44270882
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CID 1769368
2-Methoxy-N-(phenylmethyl)benzamide
CID 700577
N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4797003
N-(1-benzylpiperidin-4-yl)-2-ethoxybenzamide
CID 8181355
[2-(2-Methoxyphenyl)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 16287058
N-[1-[(2-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 16288497
2-methoxy-N-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide
CID 25161633
N-cyclohexyl-4-oxochromene-3-carboxamide
CID 52913781
N-(4-Benzoylamino-1-phenyl-cyclohexylmethyl)-2-methoxy-benzamide
CID 10252803
(S)-N-ethyl-2-phenoxy-N-(pyrrolidin-3-yl)benzamide
CID 11559300

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The IUPAC name of (3S)-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide (CID 44581195) is (3S)-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide.
What is the SMILES notation for (3S)-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The canonical SMILES for (3S)-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide is COc1ccccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O.
What is the InChIKey of (3S)-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The InChIKey is HQVMFCKZWHVEHX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-28-18-10-6-5-9-15(18)17(24)11-12-19(25)23-16(20(26)21(22)27)13-14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3,(H2,22,27)(H,23,25)/t16-/m0/s1.
What are the key properties of (3S)-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
(3S)-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide has a molecular weight of 382.42 g/mol, XLogP of 1.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide is sourced from PubChem (CID 44581195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).