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

C18H24N2O4 — CID 119359431

IUPAC(2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCc1ccc(CN2CC(C(=O)N[C@H](C(=O)O)C(C)C)CC2=O)cc1
InChIInChI=1S/C18H24N2O4/c1-11(2)16(18(23)24)19-17(22)14-8-15(21)20(10-14)9-13-6-4-12(3)5-7-13/h4-7,11,14,16H,8-10H2,1-3H3,(H,19,22)(H,23,24)/t14?,16-/m0/s1
InChIKeyPHANRMVTUBKTJP-WMCAAGNKSA-N
MW332.40 g/mol
LogP1.57
Rot. Bonds6

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

(2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid (PubChem CID 119359431) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
PubChem CID119359431
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCc1ccc(CN2CC(C(=O)N[C@H](C(=O)O)C(C)C)CC2=O)cc1
InChIInChI=1S/C18H24N2O4/c1-11(2)16(18(23)24)19-17(22)14-8-15(21)20(10-14)9-13-6-4-12(3)5-7-13/h4-7,11,14,16H,8-10H2,1-3H3,(H,19,22)(H,23,24)/t14?,16-/m0/s1
InChIKeyPHANRMVTUBKTJP-WMCAAGNKSA-N
XLogP1.57
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95313891
2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 119223213
2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119165639
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
1-benzyl-N-(1-hydroxy-3-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 91638875
(3S)-1-[(4-methoxyphenyl)methyl]-N-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 95280870
1-[(4-methylphenyl)methyl]-5-oxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 112763936
(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
(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9113859

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid (CID 119359431) is (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid is Cc1ccc(CN2CC(C(=O)N[C@H](C(=O)O)C(C)C)CC2=O)cc1.
What is the InChIKey of (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
The InChIKey is PHANRMVTUBKTJP-WMCAAGNKSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-11(2)16(18(23)24)19-17(22)14-8-15(21)20(10-14)9-13-6-4-12(3)5-7-13/h4-7,11,14,16H,8-10H2,1-3H3,(H,19,22)(H,23,24)/t14?,16-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid has a molecular weight of 332.40 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119359431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).