4-amino-1-cyclopropyl-4-oxobutane-2-sulfinate

C7H12NO3S- — CID 139432294

IUPAC4-amino-1-cyclopropyl-4-oxobutane-2-sulfinate
SMILESNC(=O)CC(CC1CC1)S(=O)[O-]
InChIInChI=1S/C7H13NO3S/c8-7(9)4-6(12(10)11)3-5-1-2-5/h5-6H,1-4H2,(H2,8,9)(H,10,11)/p-1
InChIKeyJUDJPKFWTRRJTH-UHFFFAOYSA-M
MW190.24 g/mol
LogP-0.09
Rot. Bonds5

About 4-amino-1-cyclopropyl-4-oxobutane-2-sulfinate

4-amino-1-cyclopropyl-4-oxobutane-2-sulfinate (PubChem CID 139432294) has the molecular formula C7H12NO3S- and a molecular weight of 190.24 g/mol. Its IUPAC name is 4-amino-1-cyclopropyl-4-oxobutane-2-sulfinate.

Molecular Properties

Compound Name4-amino-1-cyclopropyl-4-oxobutane-2-sulfinate
PubChem CID139432294
Molecular FormulaC7H12NO3S-
Molecular Weight190.24 g/mol
Exact Mass190.05
IUPAC Name4-amino-1-cyclopropyl-4-oxobutane-2-sulfinate
SMILESNC(=O)CC(CC1CC1)S(=O)[O-]
InChIInChI=1S/C7H13NO3S/c8-7(9)4-6(12(10)11)3-5-1-2-5/h5-6H,1-4H2,(H2,8,9)(H,10,11)/p-1
InChIKeyJUDJPKFWTRRJTH-UHFFFAOYSA-M
XLogP-0.09
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(cyclopropylmethyl)butanediamide
CID 70062337
2-(cyclopropylmethyl)butanediamide
CID 21468650
2-amino-N-(1-cyclopropylpropan-2-yl)butanediamide;hydrochloride
CID 119957385
(3R)-3-amino-4-cyclopropylbutanoic acid;hydrochloride
CID 155904084
2-amino-3-cyclopropylpropanoic acid
CID 519178
4-cyclopropyl-2-hydroxy-3-methylbutanamide
CID 58846227
3-cyclopropylpropanamide
CID 53414720
3-[(3-cyclopentyl-2-hydroxypropyl)amino]butanamide
CID 103158365
2-amino-3-cyclobutylpropanamide
CID 65458295
cyclohexyl 2,4-diamino-4-oxobutanoate
CID 22005850
2-amino-3-cyclopropyl-N-oxopropanamide
CID 143351908
2-[4-(2-methylpropyl)cyclohexyl]benzenesulfinate
CID 174588475

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-cyclopropyl-4-oxobutane-2-sulfinate?
The IUPAC name of 4-amino-1-cyclopropyl-4-oxobutane-2-sulfinate (CID 139432294) is 4-amino-1-cyclopropyl-4-oxobutane-2-sulfinate.
What is the SMILES notation for 4-amino-1-cyclopropyl-4-oxobutane-2-sulfinate?
The canonical SMILES for 4-amino-1-cyclopropyl-4-oxobutane-2-sulfinate is NC(=O)CC(CC1CC1)S(=O)[O-].
What is the InChIKey of 4-amino-1-cyclopropyl-4-oxobutane-2-sulfinate?
The InChIKey is JUDJPKFWTRRJTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO3S/c8-7(9)4-6(12(10)11)3-5-1-2-5/h5-6H,1-4H2,(H2,8,9)(H,10,11)/p-1.
What are the key properties of 4-amino-1-cyclopropyl-4-oxobutane-2-sulfinate?
4-amino-1-cyclopropyl-4-oxobutane-2-sulfinate has a molecular weight of 190.24 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-cyclopropyl-4-oxobutane-2-sulfinate is sourced from PubChem (CID 139432294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).