(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid

C5H11NO2S — CID 5852

IUPAC(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(S)[C@@H](N)C(=O)O
InChIInChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1
InChIKeyVVNCNSJFMMFHPL-VKHMYHEASA-N
MW149.22 g/mol
LogP0.11
Rot. Bonds2

About (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid

(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid (PubChem CID 5852) has the molecular formula C5H11NO2S and a molecular weight of 149.22 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid
PubChem CID5852
Molecular FormulaC5H11NO2S
Molecular Weight149.22 g/mol
Exact Mass149.05
IUPAC Name(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(S)[C@@H](N)C(=O)O
InChIInChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1
InChIKeyVVNCNSJFMMFHPL-VKHMYHEASA-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
L-Homocysteine
CID 91552
DL-valine
CID 1182
D-Valine
CID 71563
(+-)-Penicillamine
CID 4727
L-Penicillamine
CID 92863
(+-)-Homocysteine
CID 778
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 (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid (CID 5852) is (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid is CC(C)(S)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is VVNCNSJFMMFHPL-VKHMYHEASA-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)/t3-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid?
(2S)-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 (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 5852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).