(3S)-1-[2-methyl-5-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid

C17H22N2O4 — CID 95211055

IUPAC(3S)-1-[2-methyl-5-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)CC(C)C)cc1N1C[C@@H](C(=O)O)CC1=O
InChIInChI=1S/C17H22N2O4/c1-10(2)6-15(20)18-13-5-4-11(3)14(8-13)19-9-12(17(22)23)7-16(19)21/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,18,20)(H,22,23)/t12-/m0/s1
InChIKeyMDUZPFOXDAUGAF-LBPRGKRZSA-N
MW318.37 g/mol
LogP2.42
Rot. Bonds5

About (3S)-1-[2-methyl-5-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-[2-methyl-5-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 95211055) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3S)-1-[2-methyl-5-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-methyl-5-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID95211055
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(3S)-1-[2-methyl-5-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)CC(C)C)cc1N1C[C@@H](C(=O)O)CC1=O
InChIInChI=1S/C17H22N2O4/c1-10(2)6-15(20)18-13-5-4-11(3)14(8-13)19-9-12(17(22)23)7-16(19)21/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,18,20)(H,22,23)/t12-/m0/s1
InChIKeyMDUZPFOXDAUGAF-LBPRGKRZSA-N
XLogP2.42
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-methyl-5-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690553
1-[2-methyl-5-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168696156
N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methylphenyl]-2-methylpropanamide
CID 168661984
N-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46597202
1-(2-methyl-5-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691075
(3S)-N-(3,4-dimethylphenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 719074
N-[4-(cyclopropanecarbonylamino)phenyl]-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 22051576
1-(2,5-dimethylphenyl)-5-oxo-N-(4-phenylphenyl)pyrrolidine-3-carboxamide
CID 10126481
5-oxo-1-[3-(propanoylamino)phenyl]pyrrolidine-3-carboxylic acid
CID 50874012
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126143636
(3S)-1-(2,5-dimethylphenyl)-N-(4-iodophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1102102
1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075376

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-methyl-5-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-methyl-5-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 95211055) is (3S)-1-[2-methyl-5-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-methyl-5-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-methyl-5-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid is Cc1ccc(NC(=O)CC(C)C)cc1N1C[C@@H](C(=O)O)CC1=O.
What is the InChIKey of (3S)-1-[2-methyl-5-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is MDUZPFOXDAUGAF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-10(2)6-15(20)18-13-5-4-11(3)14(8-13)19-9-12(17(22)23)7-16(19)21/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,18,20)(H,22,23)/t12-/m0/s1.
What are the key properties of (3S)-1-[2-methyl-5-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-[2-methyl-5-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-methyl-5-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95211055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).