2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]-4-methylsulfanylbutanoic acid

C12H17NO6S — CID 5002910

IUPAC2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1oc(CO)cc(=O)c1O)C(=O)O
InChIInChI=1S/C12H17NO6S/c1-20-3-2-8(12(17)18)13-5-10-11(16)9(15)4-7(6-14)19-10/h4,8,13-14,16H,2-3,5-6H2,1H3,(H,17,18)
InChIKeyGZEAQLNHTBGEPS-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.13
Rot. Bonds8

About 2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]-4-methylsulfanylbutanoic acid

2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 5002910) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID5002910
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1oc(CO)cc(=O)c1O)C(=O)O
InChIInChI=1S/C12H17NO6S/c1-20-3-2-8(12(17)18)13-5-10-11(16)9(15)4-7(6-14)19-10/h4,8,13-14,16H,2-3,5-6H2,1H3,(H,17,18)
InChIKeyGZEAQLNHTBGEPS-UHFFFAOYSA-N
XLogP0.13
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 71501963
CID 71501963
4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid
CID 66525799
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
CID 174699111
2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528016
(2S)-2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 99124815
(2R)-2-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 99796579
2-(benzylamino)-5-methylsulfanylpentanoic acid
CID 103089278
(2S)-4-methylsulfanyl-2-[[2-(propan-2-ylamino)pyrimidin-5-yl]methylamino]butanoic acid
CID 95003313
2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 57411888
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527845

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]-4-methylsulfanylbutanoic acid (CID 5002910) is 2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]-4-methylsulfanylbutanoic acid is CSCCC(NCc1oc(CO)cc(=O)c1O)C(=O)O.
What is the InChIKey of 2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is GZEAQLNHTBGEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-20-3-2-8(12(17)18)13-5-10-11(16)9(15)4-7(6-14)19-10/h4,8,13-14,16H,2-3,5-6H2,1H3,(H,17,18).
What are the key properties of 2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 303.34 g/mol, XLogP of 0.13, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 5002910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).