4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid

C10H17N3O6S — CID 62131450

IUPAC4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)NCC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H17N3O6S/c11-8(14)3-7(9(15)16)13-10(17)12-4-6-1-2-20(18,19)5-6/h6-7H,1-5H2,(H2,11,14)(H,15,16)(H2,12,13,17)
InChIKeyXJXGHLPFLALRIQ-UHFFFAOYSA-N
MW307.33 g/mol
LogP-1.95
Rot. Bonds6

About 4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid

4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 62131450) has the molecular formula C10H17N3O6S and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID62131450
Molecular FormulaC10H17N3O6S
Molecular Weight307.33 g/mol
Exact Mass307.08
IUPAC Name4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)NCC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H17N3O6S/c11-8(14)3-7(9(15)16)13-10(17)12-4-6-1-2-20(18,19)5-6/h6-7H,1-5H2,(H2,11,14)(H,15,16)(H2,12,13,17)
InChIKeyXJXGHLPFLALRIQ-UHFFFAOYSA-N
XLogP-1.95
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 5-1.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid
CID 63714418
(2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910234
(2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63717924
(2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966175
(2R)-4-amino-4-oxo-2-(oxolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107827583
(2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 107827339
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 97096207
5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686590
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
4-amino-2-(2-cyclopentylethylcarbamoylamino)-4-oxobutanoic acid
CID 61205396
2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 55039191
4-amino-4-oxo-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191612

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid (CID 62131450) is 4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)NCC1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is XJXGHLPFLALRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O6S/c11-8(14)3-7(9(15)16)13-10(17)12-4-6-1-2-20(18,19)5-6/h6-7H,1-5H2,(H2,11,14)(H,15,16)(H2,12,13,17).
What are the key properties of 4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid?
4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 307.33 g/mol, XLogP of -1.95, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 62131450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).