[(2R)-2-carboxy-1-sulfanylpropan-2-yl]-oxidoazanium

C4H9NO3S — CID 141412610

IUPAC[(2R)-2-carboxy-1-sulfanylpropan-2-yl]-oxidoazanium
SMILESC[C@@](CS)([NH2+][O-])C(=O)O
InChIInChI=1S/C4H9NO3S/c1-4(2-9,5-8)3(6)7/h9H,2,5H2,1H3,(H,6,7)/t4-/m0/s1
InChIKeyBCSMYSKHABDACQ-BYPYZUCNSA-N
MW151.19 g/mol
LogP-1.18
Rot. Bonds3

About [(2R)-2-carboxy-1-sulfanylpropan-2-yl]-oxidoazanium

[(2R)-2-carboxy-1-sulfanylpropan-2-yl]-oxidoazanium (PubChem CID 141412610) has the molecular formula C4H9NO3S and a molecular weight of 151.19 g/mol. Its IUPAC name is [(2R)-2-carboxy-1-sulfanylpropan-2-yl]-oxidoazanium.

Molecular Properties

Compound Name[(2R)-2-carboxy-1-sulfanylpropan-2-yl]-oxidoazanium
PubChem CID141412610
Molecular FormulaC4H9NO3S
Molecular Weight151.19 g/mol
Exact Mass151.03
IUPAC Name[(2R)-2-carboxy-1-sulfanylpropan-2-yl]-oxidoazanium
SMILESC[C@@](CS)([NH2+][O-])C(=O)O
InChIInChI=1S/C4H9NO3S/c1-4(2-9,5-8)3(6)7/h9H,2,5H2,1H3,(H,6,7)/t4-/m0/s1
InChIKeyBCSMYSKHABDACQ-BYPYZUCNSA-N
XLogP-1.18
TPSA76.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(2-sulfanylethyl)propanedioic acid
CID 87653761
(2R)-2-[carboxy(methyl)amino]-2-methyl-3-sulfanylpropanoic acid
CID 87532574
2,2-dimethylpropanoic acid
CID 87781698
(2R)-2-[(2-amino-2-methylpropanoyl)oxyamino]-2-methyl-3-sulfanylpropanoic acid
CID 91225784
2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
CID 174575627
(2-carboxy-1-hydroxypropan-2-yl)azanium
CID 163480089
2,2-dimethylpropanoic acid;lanthanum
CID 160817860
tetrakis(2,2-dimethylpropanoic acid);molybdenum
CID 171378141
2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334
acetic acid;2-methyl-2-sulfanylpropanoic acid
CID 175079730
2-amino-2-sulfanylpropanoic acid
CID 22715625
2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 23499730

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-carboxy-1-sulfanylpropan-2-yl]-oxidoazanium?
The IUPAC name of [(2R)-2-carboxy-1-sulfanylpropan-2-yl]-oxidoazanium (CID 141412610) is [(2R)-2-carboxy-1-sulfanylpropan-2-yl]-oxidoazanium.
What is the SMILES notation for [(2R)-2-carboxy-1-sulfanylpropan-2-yl]-oxidoazanium?
The canonical SMILES for [(2R)-2-carboxy-1-sulfanylpropan-2-yl]-oxidoazanium is C[C@@](CS)([NH2+][O-])C(=O)O.
What is the InChIKey of [(2R)-2-carboxy-1-sulfanylpropan-2-yl]-oxidoazanium?
The InChIKey is BCSMYSKHABDACQ-BYPYZUCNSA-N. The full InChI is InChI=1S/C4H9NO3S/c1-4(2-9,5-8)3(6)7/h9H,2,5H2,1H3,(H,6,7)/t4-/m0/s1.
What are the key properties of [(2R)-2-carboxy-1-sulfanylpropan-2-yl]-oxidoazanium?
[(2R)-2-carboxy-1-sulfanylpropan-2-yl]-oxidoazanium has a molecular weight of 151.19 g/mol, XLogP of -1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-carboxy-1-sulfanylpropan-2-yl]-oxidoazanium is sourced from PubChem (CID 141412610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).