2-amino-3-methyl-3-sulfanylbutanoic acid

C5H11NO2S — CID 4727

IUPAC2-amino-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(S)C(N)C(=O)O
InChIInChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)
InChIKeyVVNCNSJFMMFHPL-UHFFFAOYSA-N
MW149.22 g/mol
LogP0.11
Rot. Bonds2

About 2-amino-3-methyl-3-sulfanylbutanoic acid

2-amino-3-methyl-3-sulfanylbutanoic acid (PubChem CID 4727) has the molecular formula C5H11NO2S and a molecular weight of 149.22 g/mol. Its IUPAC name is 2-amino-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-3-methyl-3-sulfanylbutanoic acid
PubChem CID4727
Molecular FormulaC5H11NO2S
Molecular Weight149.22 g/mol
Exact Mass149.05
IUPAC Name2-amino-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(S)C(N)C(=O)O
InChIInChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)
InChIKeyVVNCNSJFMMFHPL-UHFFFAOYSA-N
XLogP0.11
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

L-Valine
CID 6287
Penicillamine
CID 5852
L-Homocysteine
CID 91552
DL-valine
CID 1182
(+-)-Homocysteine
CID 778
D-Valine
CID 71563
L-Penicillamine
CID 92863
Metalcaptase
CID 54605730
Penicillamine hydrochloride
CID 92173
D-tert-leucine
CID 6950340
3-Fluoro-DL-valine
CID 338887
Carbon C 13/Nitrogen N 15-labeled Valine
CID 12164856

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of 2-amino-3-methyl-3-sulfanylbutanoic acid (CID 4727) is 2-amino-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for 2-amino-3-methyl-3-sulfanylbutanoic acid is CC(C)(S)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is VVNCNSJFMMFHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8).
What are the key properties of 2-amino-3-methyl-3-sulfanylbutanoic acid?
2-amino-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 149.22 g/mol, XLogP of 0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 4727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).