(2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid

C10H18N2O6S — CID 104966175

IUPAC(2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H18N2O6S/c1-6(13)8(9(14)15)12-10(16)11-4-7-2-3-19(17,18)5-7/h6-8,13H,2-5H2,1H3,(H,14,15)(H2,11,12,16)/t6-,7?,8+/m1/s1
InChIKeyRRNPDJFOTYPBTQ-QUFPSDLASA-N
MW294.33 g/mol
LogP-1.45
Rot. Bonds5

About (2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 104966175) has the molecular formula C10H18N2O6S and a molecular weight of 294.33 g/mol. Its IUPAC name is (2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid
PubChem CID104966175
Molecular FormulaC10H18N2O6S
Molecular Weight294.33 g/mol
Exact Mass294.09
IUPAC Name(2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H18N2O6S/c1-6(13)8(9(14)15)12-10(16)11-4-7-2-3-19(17,18)5-7/h6-8,13H,2-5H2,1H3,(H,14,15)(H2,11,12,16)/t6-,7?,8+/m1/s1
InChIKeyRRNPDJFOTYPBTQ-QUFPSDLASA-N
XLogP-1.45
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897762
4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62131450
(2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910234
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 97096207
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686590
5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62966304
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 100848596
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 55039191
(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid
CID 61180924
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 43649111

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid (CID 104966175) is (2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)NCC1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is RRNPDJFOTYPBTQ-QUFPSDLASA-N. The full InChI is InChI=1S/C10H18N2O6S/c1-6(13)8(9(14)15)12-10(16)11-4-7-2-3-19(17,18)5-7/h6-8,13H,2-5H2,1H3,(H,14,15)(H2,11,12,16)/t6-,7?,8+/m1/s1.
What are the key properties of (2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 294.33 g/mol, XLogP of -1.45, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104966175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).