(2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-phosphonooxypropanoic acid

C6H12NO8PS — CID 137349914

IUPAC(2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-phosphonooxypropanoic acid
SMILESC[C@](OP(=O)(O)O)(SC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C6H12NO8PS/c1-6(5(10)11,15-16(12,13)14)17-2-3(7)4(8)9/h3H,2,7H2,1H3,(H,8,9)(H,10,11)(H2,12,13,14)/t3-,6-/m0/s1
InChIKeySOTXSLHXKDYAQY-DZSWIPIPSA-N
MW289.20 g/mol
LogP-0.96
Rot. Bonds7

About (2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-phosphonooxypropanoic acid

(2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-phosphonooxypropanoic acid (PubChem CID 137349914) has the molecular formula C6H12NO8PS and a molecular weight of 289.20 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-phosphonooxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-phosphonooxypropanoic acid
PubChem CID137349914
Molecular FormulaC6H12NO8PS
Molecular Weight289.20 g/mol
Exact Mass289.00
IUPAC Name(2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-phosphonooxypropanoic acid
SMILESC[C@](OP(=O)(O)O)(SC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C6H12NO8PS/c1-6(5(10)11,15-16(12,13)14)17-2-3(7)4(8)9/h3H,2,7H2,1H3,(H,8,9)(H,10,11)(H2,12,13,14)/t3-,6-/m0/s1
InChIKeySOTXSLHXKDYAQY-DZSWIPIPSA-N
XLogP-0.96
TPSA167.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-amino-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-methylpropanoic acid
CID 11623495
2-amino-4-hydroxy-4-phosphono-4-phosphonooxybutanoic acid
CID 101017528
(2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoic acid
CID 91474613
2-amino-3-phosphonosulfanylpropanoic acid
CID 4628124
(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid
CID 61147258
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
2-amino-3-[ethyl(hydroxy)phosphoryl]propanoic acid
CID 78066634
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
(2R)-2-amino-3-(2-hydroxy-2-methylbutyl)sulfanylpropanoic acid
CID 104930585
(2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid
CID 54312308
methyl 2-amino-3-tert-butylsulfanylpropanoate
CID 23079585

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-phosphonooxypropanoic acid?
The IUPAC name of (2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-phosphonooxypropanoic acid (CID 137349914) is (2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-phosphonooxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-phosphonooxypropanoic acid?
The canonical SMILES for (2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-phosphonooxypropanoic acid is C[C@](OP(=O)(O)O)(SC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-phosphonooxypropanoic acid?
The InChIKey is SOTXSLHXKDYAQY-DZSWIPIPSA-N. The full InChI is InChI=1S/C6H12NO8PS/c1-6(5(10)11,15-16(12,13)14)17-2-3(7)4(8)9/h3H,2,7H2,1H3,(H,8,9)(H,10,11)(H2,12,13,14)/t3-,6-/m0/s1.
What are the key properties of (2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-phosphonooxypropanoic acid?
(2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-phosphonooxypropanoic acid has a molecular weight of 289.20 g/mol, XLogP of -0.96, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-phosphonooxypropanoic acid is sourced from PubChem (CID 137349914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).