(2R)-2-(propan-2-ylamino)-3-sulfanylpropanoic acid

C6H13NO2S — CID 11062712

IUPAC(2R)-2-(propan-2-ylamino)-3-sulfanylpropanoic acid
SMILESCC(C)N[C@@H](CS)C(=O)O
InChIInChI=1S/C6H13NO2S/c1-4(2)7-5(3-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKeyAIFYCUKWFYJXJO-YFKPBYRVSA-N
MW163.24 g/mol
LogP0.37
Rot. Bonds4

About (2R)-2-(propan-2-ylamino)-3-sulfanylpropanoic acid

(2R)-2-(propan-2-ylamino)-3-sulfanylpropanoic acid (PubChem CID 11062712) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is (2R)-2-(propan-2-ylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(propan-2-ylamino)-3-sulfanylpropanoic acid
PubChem CID11062712
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name(2R)-2-(propan-2-ylamino)-3-sulfanylpropanoic acid
SMILESCC(C)N[C@@H](CS)C(=O)O
InChIInChI=1S/C6H13NO2S/c1-4(2)7-5(3-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKeyAIFYCUKWFYJXJO-YFKPBYRVSA-N
XLogP0.37
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(propan-2-ylamino)-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(propan-2-ylamino)-3-sulfanylpropanoic acid (CID 11062712) is (2R)-2-(propan-2-ylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(propan-2-ylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(propan-2-ylamino)-3-sulfanylpropanoic acid is CC(C)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-(propan-2-ylamino)-3-sulfanylpropanoic acid?
The InChIKey is AIFYCUKWFYJXJO-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-4(2)7-5(3-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/t5-/m0/s1.
What are the key properties of (2R)-2-(propan-2-ylamino)-3-sulfanylpropanoic acid?
(2R)-2-(propan-2-ylamino)-3-sulfanylpropanoic acid has a molecular weight of 163.24 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(propan-2-ylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 11062712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).