(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoic acid

C6H12N2O3S — CID 10058401

IUPAC(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C6H12N2O3S/c1-3(7)5(9)8-4(2-12)6(10)11/h3-4,12H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
InChIKeyJQDFGZKKXBEANU-IMJSIDKUSA-N
MW192.24 g/mol
LogP-1.17
Rot. Bonds4

About (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 10058401) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID10058401
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C6H12N2O3S/c1-3(7)5(9)8-4(2-12)6(10)11/h3-4,12H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
InChIKeyJQDFGZKKXBEANU-IMJSIDKUSA-N
XLogP-1.17
TPSA92.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-1.17
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 (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoic acid (CID 10058401) is (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoic acid is C[C@H](N)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is JQDFGZKKXBEANU-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H12N2O3S/c1-3(7)5(9)8-4(2-12)6(10)11/h3-4,12H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 192.24 g/mol, XLogP of -1.17, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 10058401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).