(3S)-3-[[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C17H22N2O4 — CID 124683490

IUPAC(3S)-3-[[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCCN1C[C@@H](C(=O)N[C@@H](CC(=O)O)c2ccccc2C)CC1=O
InChIInChI=1S/C17H22N2O4/c1-3-19-10-12(8-15(19)20)17(23)18-14(9-16(21)22)13-7-5-4-6-11(13)2/h4-7,12,14H,3,8-10H2,1-2H3,(H,18,23)(H,21,22)/t12-,14-/m0/s1
InChIKeyOUZVJCUPQUDZSP-JSGCOSHPSA-N
MW318.37 g/mol
LogP1.50
Rot. Bonds6

About (3S)-3-[[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 124683490) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3S)-3-[[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID124683490
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(3S)-3-[[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCCN1C[C@@H](C(=O)N[C@@H](CC(=O)O)c2ccccc2C)CC1=O
InChIInChI=1S/C17H22N2O4/c1-3-19-10-12(8-15(19)20)17(23)18-14(9-16(21)22)13-7-5-4-6-11(13)2/h4-7,12,14H,3,8-10H2,1-2H3,(H,18,23)(H,21,22)/t12-,14-/m0/s1
InChIKeyOUZVJCUPQUDZSP-JSGCOSHPSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(2-methylphenyl)-3-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 124682952
(3R)-3-[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 124694017
(3R)-1-ethyl-N-[(1R)-1-(2-methylsulfanylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 124729681
(3S)-1-ethyl-N-[(1R)-1-(2-methylsulfanylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 124729680
(3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 98271190
(3R)-1-ethyl-5-oxo-N-[(1R)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide
CID 124515907
(3S)-3-(2-methylphenyl)-3-[[(4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]propanoic acid
CID 124695573
(3R)-N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 124626266
3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 112762366
3-(2-ethylbutanoylamino)-3-(2-methylphenyl)propanoic acid
CID 120606642
(3S)-1-benzyl-N-[(2R)-butan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 34269419

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 124683490) is (3S)-3-[[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is CCN1C[C@@H](C(=O)N[C@@H](CC(=O)O)c2ccccc2C)CC1=O.
What is the InChIKey of (3S)-3-[[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is OUZVJCUPQUDZSP-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-19-10-12(8-15(19)20)17(23)18-14(9-16(21)22)13-7-5-4-6-11(13)2/h4-7,12,14H,3,8-10H2,1-2H3,(H,18,23)(H,21,22)/t12-,14-/m0/s1.
What are the key properties of (3S)-3-[[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 124683490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).