2-(1-amino-1-oxopropan-2-yl)sulfinyl-2-methylpropanoic acid

C7H13NO4S — CID 81230491

IUPAC2-(1-amino-1-oxopropan-2-yl)sulfinyl-2-methylpropanoic acid
SMILESCC(C(N)=O)S(=O)C(C)(C)C(=O)O
InChIInChI=1S/C7H13NO4S/c1-4(5(8)9)13(12)7(2,3)6(10)11/h4H,1-3H3,(H2,8,9)(H,10,11)
InChIKeyYGJLFYMJRXYFBE-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.53
Rot. Bonds4

About 2-(1-amino-1-oxopropan-2-yl)sulfinyl-2-methylpropanoic acid

2-(1-amino-1-oxopropan-2-yl)sulfinyl-2-methylpropanoic acid (PubChem CID 81230491) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-(1-amino-1-oxopropan-2-yl)sulfinyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1-amino-1-oxopropan-2-yl)sulfinyl-2-methylpropanoic acid
PubChem CID81230491
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name2-(1-amino-1-oxopropan-2-yl)sulfinyl-2-methylpropanoic acid
SMILESCC(C(N)=O)S(=O)C(C)(C)C(=O)O
InChIInChI=1S/C7H13NO4S/c1-4(5(8)9)13(12)7(2,3)6(10)11/h4H,1-3H3,(H2,8,9)(H,10,11)
InChIKeyYGJLFYMJRXYFBE-UHFFFAOYSA-N
XLogP-0.53
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-propan-2-ylsulfinylpropanoic acid
CID 81229869
2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid
CID 81230672
4-amino-2,2,3-trimethyl-4-oxobutanoic acid
CID 91540382
2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid
CID 81228082
(2R)-2,3,3-trimethylbutanamide
CID 11579125
(2R)-2,3,3-trimethylbutanamide;(2S)-2,3,3-trimethylbutanamide
CID 143175420
2-(2,2-difluoroethylsulfinyl)-2-methylpropanoic acid
CID 81230859
2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid
CID 81228339
2-methyl-2-(2-methylpentylsulfinyl)propanoic acid
CID 81227544
2-tert-butylsulfinylpropanoic acid
CID 61301967
carbamic acid;2,2-difluoro-3-methylbutane
CID 161455862
2-(2-aminopropylsulfinyl)propanamide
CID 81188607

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-1-oxopropan-2-yl)sulfinyl-2-methylpropanoic acid?
The IUPAC name of 2-(1-amino-1-oxopropan-2-yl)sulfinyl-2-methylpropanoic acid (CID 81230491) is 2-(1-amino-1-oxopropan-2-yl)sulfinyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(1-amino-1-oxopropan-2-yl)sulfinyl-2-methylpropanoic acid?
The canonical SMILES for 2-(1-amino-1-oxopropan-2-yl)sulfinyl-2-methylpropanoic acid is CC(C(N)=O)S(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-(1-amino-1-oxopropan-2-yl)sulfinyl-2-methylpropanoic acid?
The InChIKey is YGJLFYMJRXYFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-4(5(8)9)13(12)7(2,3)6(10)11/h4H,1-3H3,(H2,8,9)(H,10,11).
What are the key properties of 2-(1-amino-1-oxopropan-2-yl)sulfinyl-2-methylpropanoic acid?
2-(1-amino-1-oxopropan-2-yl)sulfinyl-2-methylpropanoic acid has a molecular weight of 207.25 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-1-oxopropan-2-yl)sulfinyl-2-methylpropanoic acid is sourced from PubChem (CID 81230491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).