2-(phosphonomethylamino)-3-sulfanylpropanoic acid;sulfuric acid

C4H12NO9PS2 — CID 87618119

IUPAC2-(phosphonomethylamino)-3-sulfanylpropanoic acid;sulfuric acid
SMILESO=C(O)C(CS)NCP(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C4H10NO5PS.H2O4S/c6-4(7)3(1-12)5-2-11(8,9)10;1-5(2,3)4/h3,5,12H,1-2H2,(H,6,7)(H2,8,9,10);(H2,1,2,3,4)
InChIKeyZXWQQIOJRRPCBS-UHFFFAOYSA-N
MW313.25 g/mol
LogP-1.56
Rot. Bonds5

About 2-(phosphonomethylamino)-3-sulfanylpropanoic acid;sulfuric acid

2-(phosphonomethylamino)-3-sulfanylpropanoic acid;sulfuric acid (PubChem CID 87618119) has the molecular formula C4H12NO9PS2 and a molecular weight of 313.25 g/mol. Its IUPAC name is 2-(phosphonomethylamino)-3-sulfanylpropanoic acid;sulfuric acid.

Molecular Properties

Compound Name2-(phosphonomethylamino)-3-sulfanylpropanoic acid;sulfuric acid
PubChem CID87618119
Molecular FormulaC4H12NO9PS2
Molecular Weight313.25 g/mol
Exact Mass312.97
IUPAC Name2-(phosphonomethylamino)-3-sulfanylpropanoic acid;sulfuric acid
SMILESO=C(O)C(CS)NCP(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C4H10NO5PS.H2O4S/c6-4(7)3(1-12)5-2-11(8,9)10;1-5(2,3)4/h3,5,12H,1-2H2,(H,6,7)(H2,8,9,10);(H2,1,2,3,4)
InChIKeyZXWQQIOJRRPCBS-UHFFFAOYSA-N
XLogP-1.56
TPSA181.46 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.25
LogP ≤ 5-1.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-hydroxy-2-(phosphonomethylamino)propanoic acid
CID 25153772
3-sulfanyl-2-(2-sulfoethylamino)propanoic acid
CID 155167279
(2R)-2-(phosphonoamino)-3-sulfanylpropanoic acid
CID 54499104
2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid
CID 87237898
(2S)-3-ethoxy-2-(phosphonomethylamino)propanoic acid
CID 90871035
(2S)-6-amino-2-(phosphonomethylamino)hexanoic acid
CID 25153976
(2R)-2-(2-hydroxysulfanylethylamino)-3-sulfanylpropanoic acid
CID 90146033
(2S)-6-(carbamoylamino)-2-(phosphonomethylamino)hexanoic acid
CID 25153969
2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride
CID 175420223
(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
CID 135373067
(2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride
CID 87312397
(2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid
CID 87666603

Frequently Asked Questions

What is the IUPAC name of 2-(phosphonomethylamino)-3-sulfanylpropanoic acid;sulfuric acid?
The IUPAC name of 2-(phosphonomethylamino)-3-sulfanylpropanoic acid;sulfuric acid (CID 87618119) is 2-(phosphonomethylamino)-3-sulfanylpropanoic acid;sulfuric acid.
What is the SMILES notation for 2-(phosphonomethylamino)-3-sulfanylpropanoic acid;sulfuric acid?
The canonical SMILES for 2-(phosphonomethylamino)-3-sulfanylpropanoic acid;sulfuric acid is O=C(O)C(CS)NCP(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of 2-(phosphonomethylamino)-3-sulfanylpropanoic acid;sulfuric acid?
The InChIKey is ZXWQQIOJRRPCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10NO5PS.H2O4S/c6-4(7)3(1-12)5-2-11(8,9)10;1-5(2,3)4/h3,5,12H,1-2H2,(H,6,7)(H2,8,9,10);(H2,1,2,3,4).
What are the key properties of 2-(phosphonomethylamino)-3-sulfanylpropanoic acid;sulfuric acid?
2-(phosphonomethylamino)-3-sulfanylpropanoic acid;sulfuric acid has a molecular weight of 313.25 g/mol, XLogP of -1.56, 5 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phosphonomethylamino)-3-sulfanylpropanoic acid;sulfuric acid is sourced from PubChem (CID 87618119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).