2-amino-4-methylsulfanylbutanoic acid;[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate

C11H25N2O10PS — CID 174409853

IUPAC2-amino-4-methylsulfanylbutanoic acid;[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
SMILESCSCCC(N)C(=O)O.N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H14NO8P.C5H11NO2S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13;1-9-3-2-4(6)5(7)8/h2-6,8-10H,1,7H2,(H2,11,12,13);4H,2-3,6H2,1H3,(H,7,8)/t2-,3-,4-,5-,6?;/m1./s1
InChIKeyPRBGQZPDPPVVER-NSEZLWDYSA-N
MW408.37 g/mol
LogP-2.99
Rot. Bonds7

About 2-amino-4-methylsulfanylbutanoic acid;[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate

2-amino-4-methylsulfanylbutanoic acid;[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate (PubChem CID 174409853) has the molecular formula C11H25N2O10PS and a molecular weight of 408.37 g/mol. Its IUPAC name is 2-amino-4-methylsulfanylbutanoic acid;[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name2-amino-4-methylsulfanylbutanoic acid;[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
PubChem CID174409853
Molecular FormulaC11H25N2O10PS
Molecular Weight408.37 g/mol
Exact Mass408.10
IUPAC Name2-amino-4-methylsulfanylbutanoic acid;[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
SMILESCSCCC(N)C(=O)O.N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H14NO8P.C5H11NO2S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13;1-9-3-2-4(6)5(7)8/h2-6,8-10H,1,7H2,(H2,11,12,13);4H,2-3,6H2,1H3,(H,7,8)/t2-,3-,4-,5-,6?;/m1./s1
InChIKeyPRBGQZPDPPVVER-NSEZLWDYSA-N
XLogP-2.99
TPSA226.02 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.37
LogP ≤ 5-2.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate (CID 174409853) is 2-amino-4-methylsulfanylbutanoic acid;[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for 2-amino-4-methylsulfanylbutanoic acid;[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for 2-amino-4-methylsulfanylbutanoic acid;[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate is CSCCC(N)C(=O)O.N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-amino-4-methylsulfanylbutanoic acid;[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?
The InChIKey is PRBGQZPDPPVVER-NSEZLWDYSA-N. The full InChI is InChI=1S/C6H14NO8P.C5H11NO2S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13;1-9-3-2-4(6)5(7)8/h2-6,8-10H,1,7H2,(H2,11,12,13);4H,2-3,6H2,1H3,(H,7,8)/t2-,3-,4-,5-,6?;/m1./s1.
What are the key properties of 2-amino-4-methylsulfanylbutanoic acid;[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?
2-amino-4-methylsulfanylbutanoic acid;[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 408.37 g/mol, XLogP of -2.99, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanylbutanoic acid;[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 174409853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).