(2S)-2-(propan-2-ylsulfanylcarbothioylamino)propanoic acid

C7H13NO2S2 — CID 139195499

IUPAC(2S)-2-(propan-2-ylsulfanylcarbothioylamino)propanoic acid
SMILESCC(C)SC(=S)N[C@@H](C)C(=O)O
InChIInChI=1S/C7H13NO2S2/c1-4(2)12-7(11)8-5(3)6(9)10/h4-5H,1-3H3,(H,8,11)(H,9,10)/t5-/m0/s1
InChIKeyWQSSLAIHBSWWBF-YFKPBYRVSA-N
MW207.32 g/mol
LogP1.48
Rot. Bonds3

About (2S)-2-(propan-2-ylsulfanylcarbothioylamino)propanoic acid

(2S)-2-(propan-2-ylsulfanylcarbothioylamino)propanoic acid (PubChem CID 139195499) has the molecular formula C7H13NO2S2 and a molecular weight of 207.32 g/mol. Its IUPAC name is (2S)-2-(propan-2-ylsulfanylcarbothioylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(propan-2-ylsulfanylcarbothioylamino)propanoic acid
PubChem CID139195499
Molecular FormulaC7H13NO2S2
Molecular Weight207.32 g/mol
Exact Mass207.04
IUPAC Name(2S)-2-(propan-2-ylsulfanylcarbothioylamino)propanoic acid
SMILESCC(C)SC(=S)N[C@@H](C)C(=O)O
InChIInChI=1S/C7H13NO2S2/c1-4(2)12-7(11)8-5(3)6(9)10/h4-5H,1-3H3,(H,8,11)(H,9,10)/t5-/m0/s1
InChIKeyWQSSLAIHBSWWBF-YFKPBYRVSA-N
XLogP1.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-(iodoamino)propanoic acid
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2-(2-methylsulfanylpropanoylamino)propanoic acid
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(2R)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]propanoic acid
CID 25136606
(2S)-2-[[(1S)-1-carboxyethyl]amino]propanoic acid
CID 10953819
propan-2-yl 2-hydroxyethanedithioate
CID 91188291
4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid
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(2S)-2-(methoxycarbonylamino)propanoic acid;sulfane
CID 159664208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(propan-2-ylsulfanylcarbothioylamino)propanoic acid?
The IUPAC name of (2S)-2-(propan-2-ylsulfanylcarbothioylamino)propanoic acid (CID 139195499) is (2S)-2-(propan-2-ylsulfanylcarbothioylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(propan-2-ylsulfanylcarbothioylamino)propanoic acid?
The canonical SMILES for (2S)-2-(propan-2-ylsulfanylcarbothioylamino)propanoic acid is CC(C)SC(=S)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(propan-2-ylsulfanylcarbothioylamino)propanoic acid?
The InChIKey is WQSSLAIHBSWWBF-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13NO2S2/c1-4(2)12-7(11)8-5(3)6(9)10/h4-5H,1-3H3,(H,8,11)(H,9,10)/t5-/m0/s1.
What are the key properties of (2S)-2-(propan-2-ylsulfanylcarbothioylamino)propanoic acid?
(2S)-2-(propan-2-ylsulfanylcarbothioylamino)propanoic acid has a molecular weight of 207.32 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(propan-2-ylsulfanylcarbothioylamino)propanoic acid is sourced from PubChem (CID 139195499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).