2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid

C12H18N2O5S — CID 144647963

IUPAC2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CCSC1CC(=O)N(C)C1=O
InChIInChI=1S/C12H18N2O5S/c1-7(12(18)19)13(2)9(15)4-5-20-8-6-10(16)14(3)11(8)17/h7-8H,4-6H2,1-3H3,(H,18,19)
InChIKeyPWNRLODCUCTUOL-UHFFFAOYSA-N
MW302.35 g/mol
LogP-0.20
Rot. Bonds6

About 2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid

2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid (PubChem CID 144647963) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid
PubChem CID144647963
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CCSC1CC(=O)N(C)C1=O
InChIInChI=1S/C12H18N2O5S/c1-7(12(18)19)13(2)9(15)4-5-20-8-6-10(16)14(3)11(8)17/h7-8H,4-6H2,1-3H3,(H,18,19)
InChIKeyPWNRLODCUCTUOL-UHFFFAOYSA-N
XLogP-0.20
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid
CID 143663749
2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 64916699
(2S)-2-[[4-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoic acid
CID 175773662
N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane
CID 145348726
(2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid
CID 118568669
1-methyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 118351913
2-[methyl(pentanoyl)amino]propanoic acid
CID 62627616
N-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide
CID 162257671
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid
CID 68753882
[(1S)-3-(dimethylamino)-1-[(2S,3S)-2-methyl-3-[(2R,3S)-3-(propan-2-ylcarbamoyloxy)butan-2-yl]oxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
CID 174020163
3-[(2S,3S)-3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide;cyclohexanecarboxamide;(2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid;propane
CID 144648014
(2S)-2-[methyl(octadecanoyl)amino]propanoic acid
CID 20689915

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid (CID 144647963) is 2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid is CC(C(=O)O)N(C)C(=O)CCSC1CC(=O)N(C)C1=O.
What is the InChIKey of 2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is PWNRLODCUCTUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-7(12(18)19)13(2)9(15)4-5-20-8-6-10(16)14(3)11(8)17/h7-8H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid?
2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 302.35 g/mol, XLogP of -0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 144647963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).