(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid

C7H13NO7S2 — CID 61145252

IUPAC(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NS(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H13NO7S2/c9-3-6(7(10)11)8-17(14,15)5-1-2-16(12,13)4-5/h5-6,8-9H,1-4H2,(H,10,11)/t5?,6-/m0/s1
InChIKeyBCZVUSJMZUHXRD-GDVGLLTNSA-N
MW287.32 g/mol
LogP-2.46
Rot. Bonds5

About (2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid

(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid (PubChem CID 61145252) has the molecular formula C7H13NO7S2 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid
PubChem CID61145252
Molecular FormulaC7H13NO7S2
Molecular Weight287.32 g/mol
Exact Mass287.01
IUPAC Name(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NS(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H13NO7S2/c9-3-6(7(10)11)8-17(14,15)5-1-2-16(12,13)4-5/h5-6,8-9H,1-4H2,(H,10,11)/t5?,6-/m0/s1
InChIKeyBCZVUSJMZUHXRD-GDVGLLTNSA-N
XLogP-2.46
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-2.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]hexanoic acid
CID 107144936
2-[(1,1-dioxothian-4-yl)sulfonylamino]-4-hydroxybutanoic acid
CID 62085300
2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid
CID 81078936
2-(cyclopentylsulfonylamino)-3-hydroxypropanoic acid
CID 105360687
2-[(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid
CID 4263871
2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid
CID 43351320
N-[(1S)-2-hydroxy-1-phenylethyl]-1,1-dioxothiolane-3-sulfonamide
CID 107863557
1,1-dioxo-N-propan-2-ylthiolane-3-sulfonamide
CID 43827643
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1,1-dioxothiolane-3-sulfonamide
CID 107861485
4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 114006725
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 21179606
2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 63923402

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid (CID 61145252) is (2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid is O=C(O)[C@H](CO)NS(=O)(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid?
The InChIKey is BCZVUSJMZUHXRD-GDVGLLTNSA-N. The full InChI is InChI=1S/C7H13NO7S2/c9-3-6(7(10)11)8-17(14,15)5-1-2-16(12,13)4-5/h5-6,8-9H,1-4H2,(H,10,11)/t5?,6-/m0/s1.
What are the key properties of (2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid?
(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid has a molecular weight of 287.32 g/mol, XLogP of -2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61145252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).