2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid

C12H22NO8PS — CID 121439681

IUPAC2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid
SMILESNC(CS)C(=O)O.O=C(O)CCP(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C9H15O6P.C3H7NO2S/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;4-2(1-7)3(5)6/h1-6H2,(H,10,11)(H,12,13)(H,14,15);2,7H,1,4H2,(H,5,6)
InChIKeySELNTIGHBHWFFA-UHFFFAOYSA-N
MW371.35 g/mol
LogP0.22
Rot. Bonds11

About 2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid

2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid (PubChem CID 121439681) has the molecular formula C12H22NO8PS and a molecular weight of 371.35 g/mol. Its IUPAC name is 2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid
PubChem CID121439681
Molecular FormulaC12H22NO8PS
Molecular Weight371.35 g/mol
Exact Mass371.08
IUPAC Name2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid
SMILESNC(CS)C(=O)O.O=C(O)CCP(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C9H15O6P.C3H7NO2S/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;4-2(1-7)3(5)6/h1-6H2,(H,10,11)(H,12,13)(H,14,15);2,7H,1,4H2,(H,5,6)
InChIKeySELNTIGHBHWFFA-UHFFFAOYSA-N
XLogP0.22
TPSA175.22 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.35
LogP ≤ 50.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid
CID 121439682
(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
2-amino-3-sulfanylpropanoic acid
CID 21459566
CID 87623250
CID 87623250
(2R)-2-amino-3-sulfanylpropanoic acid;iron
CID 87142909
2-amino-3-sulfanylpropanoic acid chloride
CID 22609099
2-amino-3-sulfanylpropanoic acid;hydrofluoride
CID 174867150
2-amino-3-sulfanylpropanoic acid;molecular oxygen
CID 141222911
(2S)-2-aminohexanedioic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 162161622
(2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride
CID 87203931
zinc;(2R)-2-amino-3-sulfanylpropanoic acid;oxygen(2-)
CID 157249919

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid?
The IUPAC name of 2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid (CID 121439681) is 2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid?
The canonical SMILES for 2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid is NC(CS)C(=O)O.O=C(O)CCP(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid?
The InChIKey is SELNTIGHBHWFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O6P.C3H7NO2S/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;4-2(1-7)3(5)6/h1-6H2,(H,10,11)(H,12,13)(H,14,15);2,7H,1,4H2,(H,5,6).
What are the key properties of 2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid?
2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid has a molecular weight of 371.35 g/mol, XLogP of 0.22, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid is sourced from PubChem (CID 121439681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).