(2S)-2-[[2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-3-methylbutanoic acid

C18H22F2N2O4 — CID 171519952

IUPAC(2S)-2-[[2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CC1CCC(=O)N1Cc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C18H22F2N2O4/c1-10(2)17(18(25)26)21-14(23)8-12-6-7-15(24)22(12)9-11-4-3-5-13(19)16(11)20/h3-5,10,12,17H,6-9H2,1-2H3,(H,21,23)(H,25,26)/t12?,17-/m0/s1
InChIKeyXKXAHCRLQUPYLE-TYJDENFWSA-N
MW368.38 g/mol
LogP2.07
Rot. Bonds7

About (2S)-2-[[2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-3-methylbutanoic acid (PubChem CID 171519952) has the molecular formula C18H22F2N2O4 and a molecular weight of 368.38 g/mol. Its IUPAC name is (2S)-2-[[2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-3-methylbutanoic acid
PubChem CID171519952
Molecular FormulaC18H22F2N2O4
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Name(2S)-2-[[2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CC1CCC(=O)N1Cc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C18H22F2N2O4/c1-10(2)17(18(25)26)21-14(23)8-12-6-7-15(24)22(12)9-11-4-3-5-13(19)16(11)20/h3-5,10,12,17H,6-9H2,1-2H3,(H,21,23)(H,25,26)/t12?,17-/m0/s1
InChIKeyXKXAHCRLQUPYLE-TYJDENFWSA-N
XLogP2.07
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-3-methylbutanoic acid (CID 171519952) is (2S)-2-[[2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CC1CCC(=O)N1Cc1cccc(F)c1F)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is XKXAHCRLQUPYLE-TYJDENFWSA-N. The full InChI is InChI=1S/C18H22F2N2O4/c1-10(2)17(18(25)26)21-14(23)8-12-6-7-15(24)22(12)9-11-4-3-5-13(19)16(11)20/h3-5,10,12,17H,6-9H2,1-2H3,(H,21,23)(H,25,26)/t12?,17-/m0/s1.
What are the key properties of (2S)-2-[[2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 368.38 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 171519952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).