(2S)-2-methyl-3-[methyl-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]propanoic acid

C17H22N2O4 — CID 124689242

IUPAC(2S)-2-methyl-3-[methyl-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]propanoic acid
SMILESC[C@@H](CN(C)C(=O)Cc1ccc(N2CCCC2=O)cc1)C(=O)O
InChIInChI=1S/C17H22N2O4/c1-12(17(22)23)11-18(2)16(21)10-13-5-7-14(8-6-13)19-9-3-4-15(19)20/h5-8,12H,3-4,9-11H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyGXKWFBVAHUXSFK-LBPRGKRZSA-N
MW318.37 g/mol
LogP1.53
Rot. Bonds6

About (2S)-2-methyl-3-[methyl-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]propanoic acid

(2S)-2-methyl-3-[methyl-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]propanoic acid (PubChem CID 124689242) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2S)-2-methyl-3-[methyl-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-[methyl-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]propanoic acid
PubChem CID124689242
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(2S)-2-methyl-3-[methyl-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]propanoic acid
SMILESC[C@@H](CN(C)C(=O)Cc1ccc(N2CCCC2=O)cc1)C(=O)O
InChIInChI=1S/C17H22N2O4/c1-12(17(22)23)11-18(2)16(21)10-13-5-7-14(8-6-13)19-9-3-4-15(19)20/h5-8,12H,3-4,9-11H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyGXKWFBVAHUXSFK-LBPRGKRZSA-N
XLogP1.53
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-methyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 27666071
2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid
CID 126786563
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 31847985
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 27447938
2-methyl-3-[methyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]propanoic acid
CID 55007881
N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 51230339
N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9469985
N-ethyl-N-(2-hydroxyethyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 78821691
2-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 24622415
N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9305669
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 25496038
(2R)-N-ethyl-2-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]propanamide
CID 9470724

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[methyl-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-methyl-3-[methyl-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]propanoic acid (CID 124689242) is (2S)-2-methyl-3-[methyl-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[methyl-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[methyl-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]propanoic acid is C[C@@H](CN(C)C(=O)Cc1ccc(N2CCCC2=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-3-[methyl-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]propanoic acid?
The InChIKey is GXKWFBVAHUXSFK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-12(17(22)23)11-18(2)16(21)10-13-5-7-14(8-6-13)19-9-3-4-15(19)20/h5-8,12H,3-4,9-11H2,1-2H3,(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[methyl-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]propanoic acid?
(2S)-2-methyl-3-[methyl-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]propanoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[methyl-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 124689242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).