2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid

C10H18N2O6S — CID 61228929

IUPAC2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
SMILESCN(C(=O)NC(CCO)C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O6S/c1-12(7-3-5-19(17,18)6-7)10(16)11-8(2-4-13)9(14)15/h7-8,13H,2-6H2,1H3,(H,11,16)(H,14,15)
InChIKeyLDJGYZOCKPGEKI-UHFFFAOYSA-N
MW294.33 g/mol
LogP-1.35
Rot. Bonds5

About 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid

2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid (PubChem CID 61228929) has the molecular formula C10H18N2O6S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
PubChem CID61228929
Molecular FormulaC10H18N2O6S
Molecular Weight294.33 g/mol
Exact Mass294.09
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
SMILESCN(C(=O)NC(CCO)C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O6S/c1-12(7-3-5-19(17,18)6-7)10(16)11-8(2-4-13)9(14)15/h7-8,13H,2-6H2,1H3,(H,11,16)(H,14,15)
InChIKeyLDJGYZOCKPGEKI-UHFFFAOYSA-N
XLogP-1.35
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]pentanoic acid
CID 61203915
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61205415
4-hydroxy-2-[[methyl(piperidin-4-yl)carbamoyl]amino]butanoic acid
CID 61408256
(2R)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826727
(2R)-4-hydroxy-2-[[methyl-(1-methylpiperidin-3-yl)carbamoyl]amino]butanoic acid
CID 107827539
(2S)-4-hydroxy-2-[[methyl-(1-methylpiperidin-3-yl)carbamoyl]amino]butanoic acid
CID 107827541
4-hydroxy-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid
CID 61229307
3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic acid
CID 136541759
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]acetic acid
CID 43649063
4-hydroxy-2-[[methyl-(2-methylcyclohexyl)carbamoyl]amino]butanoic acid
CID 55004627
(2R)-2-[[cyclopentyl(methyl)carbamoyl]amino]pentanoic acid
CID 107566149
2-[[cyclopentyl(methyl)carbamoyl]amino]pentanedioic acid
CID 61194163

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid (CID 61228929) is 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid is CN(C(=O)NC(CCO)C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is LDJGYZOCKPGEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O6S/c1-12(7-3-5-19(17,18)6-7)10(16)11-8(2-4-13)9(14)15/h7-8,13H,2-6H2,1H3,(H,11,16)(H,14,15).
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 294.33 g/mol, XLogP of -1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61228929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).