(3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid

C18H24N2O4 — CID 124682952

IUPAC(3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCc1ccccc1[C@@H](CC(=O)O)NC(=O)[C@H]1CC(=O)N(C(C)C)C1
InChIInChI=1S/C18H24N2O4/c1-11(2)20-10-13(8-16(20)21)18(24)19-15(9-17(22)23)14-7-5-4-6-12(14)3/h4-7,11,13,15H,8-10H2,1-3H3,(H,19,24)(H,22,23)/t13-,15+/m0/s1
InChIKeyQPMUBQQDFKOQGZ-DZGCQCFKSA-N
MW332.40 g/mol
LogP1.88
Rot. Bonds6

About (3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid

(3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 124682952) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID124682952
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCc1ccccc1[C@@H](CC(=O)O)NC(=O)[C@H]1CC(=O)N(C(C)C)C1
InChIInChI=1S/C18H24N2O4/c1-11(2)20-10-13(8-16(20)21)18(24)19-15(9-17(22)23)14-7-5-4-6-12(14)3/h4-7,11,13,15H,8-10H2,1-3H3,(H,19,24)(H,22,23)/t13-,15+/m0/s1
InChIKeyQPMUBQQDFKOQGZ-DZGCQCFKSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(3S)-3-[[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 124683490
(4R)-4-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid
CID 124626221
(4S)-4-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid
CID 124626219
(3R)-3-[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 124694017
(3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 124681537
(3S)-N-benzhydryl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9400697
N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 55656137
(3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 98271190
2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 43355333
(2S)-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]pentanedioic acid
CID 61153323
2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]acetic acid
CID 43170550
N-(2-hydroxy-2-phenylethyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 43427845

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid (CID 124682952) is (3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid is Cc1ccccc1[C@@H](CC(=O)O)NC(=O)[C@H]1CC(=O)N(C(C)C)C1.
What is the InChIKey of (3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is QPMUBQQDFKOQGZ-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-11(2)20-10-13(8-16(20)21)18(24)19-15(9-17(22)23)14-7-5-4-6-12(14)3/h4-7,11,13,15H,8-10H2,1-3H3,(H,19,24)(H,22,23)/t13-,15+/m0/s1.
What are the key properties of (3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid?
(3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 332.40 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 124682952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).