2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid

C17H22N2O4 — CID 119223213

IUPAC2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)C1CC(=O)N(Cc2ccc(C)cc2)C1)C(=O)O
InChIInChI=1S/C17H22N2O4/c1-3-14(17(22)23)18-16(21)13-8-15(20)19(10-13)9-12-6-4-11(2)5-7-12/h4-7,13-14H,3,8-10H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyQHLQPRPNFIKMSO-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.32
Rot. Bonds6

About 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid

2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid (PubChem CID 119223213) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
PubChem CID119223213
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)C1CC(=O)N(Cc2ccc(C)cc2)C1)C(=O)O
InChIInChI=1S/C17H22N2O4/c1-3-14(17(22)23)18-16(21)13-8-15(20)19(10-13)9-12-6-4-11(2)5-7-12/h4-7,13-14H,3,8-10H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyQHLQPRPNFIKMSO-UHFFFAOYSA-N
XLogP1.32
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119165639
(2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 119359431
(3S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95313891
(3S)-1-benzyl-N-[(2R)-butan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 34269419
1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4963914
N-(2-amino-2-phenylethyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 119528368
1-[(4-fluorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 46705210
(3R)-N-[(1R)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 38609347
2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 108800194
(3S)-N-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7733138
(3R)-1-benzyl-N-[(2R)-1-methoxybutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 95632586
2-[[1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid
CID 119197288

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid (CID 119223213) is 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid is CCC(NC(=O)C1CC(=O)N(Cc2ccc(C)cc2)C1)C(=O)O.
What is the InChIKey of 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
The InChIKey is QHLQPRPNFIKMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-14(17(22)23)18-16(21)13-8-15(20)19(10-13)9-12-6-4-11(2)5-7-12/h4-7,13-14H,3,8-10H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119223213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).