(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-methylsulfanylbutanoic acid

C13H21N2O7PS — CID 5326963

IUPAC(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O
InChIInChI=1S/C13H21N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1
InChIKeyTZGVKKRKUOYYOG-NSHDSACASA-N
MW380.36 g/mol
LogP1.00
Rot. Bonds10

About (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 5326963) has the molecular formula C13H21N2O7PS and a molecular weight of 380.36 g/mol. Its IUPAC name is (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID5326963
Molecular FormulaC13H21N2O7PS
Molecular Weight380.36 g/mol
Exact Mass380.08
IUPAC Name(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O
InChIInChI=1S/C13H21N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1
InChIKeyTZGVKKRKUOYYOG-NSHDSACASA-N
XLogP1.00
TPSA149.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-sulfanylbutanoic acid
CID 126476629
3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]propanoic acid
CID 1947
(2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid
CID 71768361
(4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
CID 24977562
(2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid
CID 137348001
[5-hydroxy-6-methyl-4-[N'-(3-methylsulfanylpropyl)carbamimidoyl]-3-pyridinyl]methyl dihydrogen phosphate
CID 155387736
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid
CID 135565315
[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl methyl hydrogen phosphate
CID 59068359
[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium
CID 135566655
(2S)-4-methylsulfanyl-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methylamino]butanoic acid
CID 95003313
2-[[2-(ethylamino)pyrimidin-5-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 102536302
2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527996

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-methylsulfanylbutanoic acid (CID 5326963) is (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O.
What is the InChIKey of (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is TZGVKKRKUOYYOG-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 380.36 g/mol, XLogP of 1.00, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 5326963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).