(2S)-2-(3-sulfanylpropanoylamino)propanoic acid

C6H11NO3S — CID 13036940

IUPAC(2S)-2-(3-sulfanylpropanoylamino)propanoic acid
SMILESC[C@H](NC(=O)CCS)C(=O)O
InChIInChI=1S/C6H11NO3S/c1-4(6(9)10)7-5(8)2-3-11/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1
InChIKeyJIAFOCJABIEPNM-BYPYZUCNSA-N
MW177.22 g/mol
LogP-0.10
Rot. Bonds4

About (2S)-2-(3-sulfanylpropanoylamino)propanoic acid

(2S)-2-(3-sulfanylpropanoylamino)propanoic acid (PubChem CID 13036940) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is (2S)-2-(3-sulfanylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-sulfanylpropanoylamino)propanoic acid
PubChem CID13036940
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name(2S)-2-(3-sulfanylpropanoylamino)propanoic acid
SMILESC[C@H](NC(=O)CCS)C(=O)O
InChIInChI=1S/C6H11NO3S/c1-4(6(9)10)7-5(8)2-3-11/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1
InChIKeyJIAFOCJABIEPNM-BYPYZUCNSA-N
XLogP-0.10
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-0.10
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 (2S)-2-(3-sulfanylpropanoylamino)propanoic acid?
The IUPAC name of (2S)-2-(3-sulfanylpropanoylamino)propanoic acid (CID 13036940) is (2S)-2-(3-sulfanylpropanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(3-sulfanylpropanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(3-sulfanylpropanoylamino)propanoic acid is C[C@H](NC(=O)CCS)C(=O)O.
What is the InChIKey of (2S)-2-(3-sulfanylpropanoylamino)propanoic acid?
The InChIKey is JIAFOCJABIEPNM-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-4(6(9)10)7-5(8)2-3-11/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1.
What are the key properties of (2S)-2-(3-sulfanylpropanoylamino)propanoic acid?
(2S)-2-(3-sulfanylpropanoylamino)propanoic acid has a molecular weight of 177.22 g/mol, XLogP of -0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-sulfanylpropanoylamino)propanoic acid is sourced from PubChem (CID 13036940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).