(2S)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid

C5H12N2O2S — CID 14367891

IUPAC(2S)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid
SMILESNCCN[C@H](CS)C(=O)O
InChIInChI=1S/C5H12N2O2S/c6-1-2-7-4(3-10)5(8)9/h4,7,10H,1-3,6H2,(H,8,9)/t4-/m1/s1
InChIKeyJDPJOMBMWZQSCY-SCSAIBSYSA-N
MW164.23 g/mol
LogP-1.08
Rot. Bonds5

About (2S)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid

(2S)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid (PubChem CID 14367891) has the molecular formula C5H12N2O2S and a molecular weight of 164.23 g/mol. Its IUPAC name is (2S)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid
PubChem CID14367891
Molecular FormulaC5H12N2O2S
Molecular Weight164.23 g/mol
Exact Mass164.06
IUPAC Name(2S)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid
SMILESNCCN[C@H](CS)C(=O)O
InChIInChI=1S/C5H12N2O2S/c6-1-2-7-4(3-10)5(8)9/h4,7,10H,1-3,6H2,(H,8,9)/t4-/m1/s1
InChIKeyJDPJOMBMWZQSCY-SCSAIBSYSA-N
XLogP-1.08
TPSA75.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(2-aminoethylamino)-3-sulfanylpropanoic acid?
The IUPAC name of (2S)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid (CID 14367891) is (2S)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid is NCCN[C@H](CS)C(=O)O.
What is the InChIKey of (2S)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid?
The InChIKey is JDPJOMBMWZQSCY-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H12N2O2S/c6-1-2-7-4(3-10)5(8)9/h4,7,10H,1-3,6H2,(H,8,9)/t4-/m1/s1.
What are the key properties of (2S)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid?
(2S)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid has a molecular weight of 164.23 g/mol, XLogP of -1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 14367891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).