methyl (3S)-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate

C21H22N2O4 — CID 51558011

IUPACmethyl (3S)-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-27-20(25)14-18(15-6-3-2-4-7-15)22-21(26)16-9-11-17(12-10-16)23-13-5-8-19(23)24/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,22,26)/t18-/m0/s1
InChIKeyJPRKMWYQKOKFAK-SFHVURJKSA-N
MW366.42 g/mol
LogP2.85
Rot. Bonds6

About methyl (3S)-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate

methyl (3S)-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate (PubChem CID 51558011) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl (3S)-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate
PubChem CID51558011
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl (3S)-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-27-20(25)14-18(15-6-3-2-4-7-15)22-21(26)16-9-11-17(12-10-16)23-13-5-8-19(23)24/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,22,26)/t18-/m0/s1
InChIKeyJPRKMWYQKOKFAK-SFHVURJKSA-N
XLogP2.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate
CID 24516853
N-benzhydryl-4-(2-oxopyrrolidin-1-yl)benzamide
CID 2555391
4-(2-oxopyrrolidin-1-yl)-N-propan-2-ylbenzamide
CID 6621975
(3R)-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoic acid
CID 51521923
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
N-[2-(dimethylamino)-2-phenylethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 4881454
N-[1-(4-methoxyphenyl)propyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 24547712
4-(2-oxopyrrolidin-1-yl)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 40515622
N-(2-benzamidoethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 24659936
methyl 3-(4-acetylphenyl)-3-benzamidopropanoate
CID 18797721
dimethyl-[(2R)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-phenylethyl]azanium
CID 8938357
dimethyl (2R)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]butanedioate
CID 95742879

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate (CID 51558011) is methyl (3S)-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate is COC(=O)C[C@H](NC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1.
What is the InChIKey of methyl (3S)-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate?
The InChIKey is JPRKMWYQKOKFAK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-27-20(25)14-18(15-6-3-2-4-7-15)22-21(26)16-9-11-17(12-10-16)23-13-5-8-19(23)24/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,22,26)/t18-/m0/s1.
What are the key properties of methyl (3S)-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate?
methyl (3S)-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate has a molecular weight of 366.42 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 51558011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).