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

C7H13NO5S — CID 4263871

IUPAC2-[(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)NC1CCS(=O)(=O)C1
InChIInChI=1S/C7H13NO5S/c9-3-6(7(10)11)8-5-1-2-14(12,13)4-5/h5-6,8-9H,1-4H2,(H,10,11)
InChIKeyKGUCYQIJUNRGFV-UHFFFAOYSA-N
MW223.25 g/mol
LogP-1.79
Rot. Bonds4

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

2-[(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid (PubChem CID 4263871) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid
PubChem CID4263871
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name2-[(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)NC1CCS(=O)(=O)C1
InChIInChI=1S/C7H13NO5S/c9-3-6(7(10)11)8-5-1-2-14(12,13)4-5/h5-6,8-9H,1-4H2,(H,10,11)
InChIKeyKGUCYQIJUNRGFV-UHFFFAOYSA-N
XLogP-1.79
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid
CID 7058941
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid
CID 7175724
(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 7088098
2-[(1,1-dioxothiolan-3-yl)amino]propan-1-ol
CID 61058037
(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 61145252
2-[(1,1-dioxothian-4-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 61201461
2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 63923402
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 21179606
2-[(1,1-dioxothian-4-yl)amino]-3-methoxypropanoic acid
CID 103239254
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 61181320
2-[(1,1-dioxothiolan-3-yl)amino]-N-ethylpropanamide
CID 43085824
2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]pentanoic acid
CID 43631799

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid (CID 4263871) is 2-[(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid is O=C(O)C(CO)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid?
The InChIKey is KGUCYQIJUNRGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S/c9-3-6(7(10)11)8-5-1-2-14(12,13)4-5/h5-6,8-9H,1-4H2,(H,10,11).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid?
2-[(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid has a molecular weight of 223.25 g/mol, XLogP of -1.79, 4 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)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 4263871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).