(2R)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-sulfanylpropanoate

C6H12N2O3S — CID 155903251

IUPAC(2R)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-sulfanylpropanoate
SMILESC[C@H]([NH3+])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-3.22
Rot. Bonds4

About (2R)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-sulfanylpropanoate

(2R)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-sulfanylpropanoate (PubChem CID 155903251) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-sulfanylpropanoate
PubChem CID155903251
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name(2R)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-sulfanylpropanoate
SMILESC[C@H]([NH3+])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-3.22
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-3.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2R)-2-azaniumylpropanoyl]amino]-4-methylpentanoate
CID 6992389
sodium 2-acetamido-3-sulfanylpropanoate
CID 23678797
tris((2R)-2-acetamido-3-sulfanylpropanoate);gold(3+)
CID 159067703
lithium 2-acetamido-3-sulfanylpropanoate
CID 87246334
(2R)-2-methyl-N-[(2S)-3-oxo-1-sulfanylbutan-2-yl]-3-sulfanylpropanamide
CID 88891450
(2S)-2-[[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 7019953
(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-hydroxypropanoate;trihydrate
CID 139059604
(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate
CID 7009607
2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate
CID 140657768
(2S)-5-[[(2S)-6-azaniumyl-1-[[(1R)-1-carboxylatoethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-azaniumylpropanoyl]amino]-5-oxopentanoate
CID 134820170
(2R)-2-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]-3-sulfanylpropanoate
CID 7745822
lithium 2-(octadecanoylamino)-3-sulfanylpropanoate
CID 87246338

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-sulfanylpropanoate?
The IUPAC name of (2R)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-sulfanylpropanoate (CID 155903251) is (2R)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for (2R)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for (2R)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-sulfanylpropanoate is C[C@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-].
What is the InChIKey of (2R)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-sulfanylpropanoate?
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-azaniumylpropanoyl]amino]-3-sulfanylpropanoate?
(2R)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-sulfanylpropanoate has a molecular weight of 192.24 g/mol, XLogP of -3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 155903251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).