acetyl (2R)-2-amino-3-sulfanylpropanoate;azane

C5H12N2O3S — CID 87963097

IUPACacetyl (2R)-2-amino-3-sulfanylpropanoate;azane
SMILESCC(=O)OC(=O)[C@@H](N)CS.N
InChIInChI=1S/C5H9NO3S.H3N/c1-3(7)9-5(8)4(6)2-10;/h4,10H,2,6H2,1H3;1H3/t4-;/m0./s1
InChIKeyNDAPTBBDUVCISS-WCCKRBBISA-N
MW180.23 g/mol
LogP-0.50
Rot. Bonds2

About acetyl (2R)-2-amino-3-sulfanylpropanoate;azane

acetyl (2R)-2-amino-3-sulfanylpropanoate;azane (PubChem CID 87963097) has the molecular formula C5H12N2O3S and a molecular weight of 180.23 g/mol. Its IUPAC name is acetyl (2R)-2-amino-3-sulfanylpropanoate;azane.

Molecular Properties

Compound Nameacetyl (2R)-2-amino-3-sulfanylpropanoate;azane
PubChem CID87963097
Molecular FormulaC5H12N2O3S
Molecular Weight180.23 g/mol
Exact Mass180.06
IUPAC Nameacetyl (2R)-2-amino-3-sulfanylpropanoate;azane
SMILESCC(=O)OC(=O)[C@@H](N)CS.N
InChIInChI=1S/C5H9NO3S.H3N/c1-3(7)9-5(8)4(6)2-10;/h4,10H,2,6H2,1H3;1H3/t4-;/m0./s1
InChIKeyNDAPTBBDUVCISS-WCCKRBBISA-N
XLogP-0.50
TPSA104.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium;acetyl (2R)-2-amino-3-sulfanylpropanoate;hydride
CID 173279188
acetyl (2R)-2-amino-4-sulfanylbutanoate
CID 87669998
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate
CID 174802205
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride
CID 174802204
bis[(2R)-2-amino-3-sulfanylpropanoyl] propanedioate
CID 57148534
4-acetyloxy-3-amino-4-oxobutanoic acid
CID 22496678
diacetyl (2S)-2-aminobutanedioate
CID 57235306
diacetyl (2S)-2-aminopentanedioate
CID 57203274
bis[(2R)-2-amino-3-sulfanylpropanoyl] (2S)-2-aminobutanedioate
CID 57308411
(3S)-3-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid
CID 57296161
bis(2-amino-3-sulfanylpropanoyl) 2-aminobutanedioate
CID 76504245
(3R)-3-amino-4-sulfanylbutan-2-one;methane
CID 160825697

Frequently Asked Questions

What is the IUPAC name of acetyl (2R)-2-amino-3-sulfanylpropanoate;azane?
The IUPAC name of acetyl (2R)-2-amino-3-sulfanylpropanoate;azane (CID 87963097) is acetyl (2R)-2-amino-3-sulfanylpropanoate;azane.
What is the SMILES notation for acetyl (2R)-2-amino-3-sulfanylpropanoate;azane?
The canonical SMILES for acetyl (2R)-2-amino-3-sulfanylpropanoate;azane is CC(=O)OC(=O)[C@@H](N)CS.N.
What is the InChIKey of acetyl (2R)-2-amino-3-sulfanylpropanoate;azane?
The InChIKey is NDAPTBBDUVCISS-WCCKRBBISA-N. The full InChI is InChI=1S/C5H9NO3S.H3N/c1-3(7)9-5(8)4(6)2-10;/h4,10H,2,6H2,1H3;1H3/t4-;/m0./s1.
What are the key properties of acetyl (2R)-2-amino-3-sulfanylpropanoate;azane?
acetyl (2R)-2-amino-3-sulfanylpropanoate;azane has a molecular weight of 180.23 g/mol, XLogP of -0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (2R)-2-amino-3-sulfanylpropanoate;azane is sourced from PubChem (CID 87963097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).