(2S)-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

C13H22N2O5S — CID 61152983

IUPAC(2S)-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOCCN1CC(C(=O)N[C@@H](CCSC)C(=O)O)CC1=O
InChIInChI=1S/C13H22N2O5S/c1-20-5-4-15-8-9(7-11(15)16)12(17)14-10(13(18)19)3-6-21-2/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1
InChIKeyHKRWWKIHCMSDHM-AXDSSHIGSA-N
MW318.40 g/mol
LogP-0.20
Rot. Bonds9

About (2S)-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 61152983) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is (2S)-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID61152983
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name(2S)-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOCCN1CC(C(=O)N[C@@H](CCSC)C(=O)O)CC1=O
InChIInChI=1S/C13H22N2O5S/c1-20-5-4-15-8-9(7-11(15)16)12(17)14-10(13(18)19)3-6-21-2/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1
InChIKeyHKRWWKIHCMSDHM-AXDSSHIGSA-N
XLogP-0.20
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 43353501
(2S)-3-hydroxy-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 61153649
(2S)-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 61155168
4-amino-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxobutanoic acid
CID 43357177
(2S)-2-[[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 92919690
(2S)-2-[[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 124605830
4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 43353443
5-methoxy-2-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]pentanoic acid
CID 81076344
N-(1-hydroxypentan-3-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 115767487
(2S)-2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820442
1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 17389931
(3S)-N-tert-butyl-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 94046054

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 61152983) is (2S)-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is COCCN1CC(C(=O)N[C@@H](CCSC)C(=O)O)CC1=O.
What is the InChIKey of (2S)-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HKRWWKIHCMSDHM-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-20-5-4-15-8-9(7-11(15)16)12(17)14-10(13(18)19)3-6-21-2/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 318.40 g/mol, XLogP of -0.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61152983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).