2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid

C9H16N2O5S — CID 61181320

IUPAC2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
SMILESCCC(NC(=O)NC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C9H16N2O5S/c1-2-7(8(12)13)11-9(14)10-6-3-4-17(15,16)5-6/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyYQCLLXDAXNQBDG-UHFFFAOYSA-N
MW264.30 g/mol
LogP-0.66
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid

2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid (PubChem CID 61181320) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
PubChem CID61181320
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
SMILESCCC(NC(=O)NC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C9H16N2O5S/c1-2-7(8(12)13)11-9(14)10-6-3-4-17(15,16)5-6/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyYQCLLXDAXNQBDG-UHFFFAOYSA-N
XLogP-0.66
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid
CID 7058941
2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 63923402
2-[(1,1-dioxothian-4-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 61201461
2-(cyclohexylcarbamoylamino)butanoic acid
CID 43469984
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]pentanoic acid
CID 43631799
N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74661754
2-[(1,1-dioxothiolan-3-yl)amino]-3-hydroxypropanoic acid
CID 4263871
(2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide
CID 42655176
1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea
CID 45493551
2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
CID 7042972
(2R)-2-(cyclopropylcarbamoylamino)pentanoic acid
CID 107564781

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid (CID 61181320) is 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid is CCC(NC(=O)NC1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid?
The InChIKey is YQCLLXDAXNQBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-2-7(8(12)13)11-9(14)10-6-3-4-17(15,16)5-6/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid?
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid has a molecular weight of 264.30 g/mol, XLogP of -0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61181320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).