3-methyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]pentanoic acid

C12H23NO7 — CID 14426050

IUPAC3-methyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]pentanoic acid
SMILESCCC(C)C(NCC1(O)OCC(O)C(O)C1O)C(=O)O
InChIInChI=1S/C12H23NO7/c1-3-6(2)8(11(17)18)13-5-12(19)10(16)9(15)7(14)4-20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18)
InChIKeyADLSFIUFBSPKJF-UHFFFAOYSA-N
MW293.32 g/mol
LogP-2.12
Rot. Bonds6

About 3-methyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]pentanoic acid

3-methyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]pentanoic acid (PubChem CID 14426050) has the molecular formula C12H23NO7 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-methyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]pentanoic acid
PubChem CID14426050
Molecular FormulaC12H23NO7
Molecular Weight293.32 g/mol
Exact Mass293.15
IUPAC Name3-methyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]pentanoic acid
SMILESCCC(C)C(NCC1(O)OCC(O)C(O)C1O)C(=O)O
InChIInChI=1S/C12H23NO7/c1-3-6(2)8(11(17)18)13-5-12(19)10(16)9(15)7(14)4-20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18)
InChIKeyADLSFIUFBSPKJF-UHFFFAOYSA-N
XLogP-2.12
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.32
LogP ≤ 5-2.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4R,5R)-2-ethyloxane-2,3,4,5-tetrol
CID 118332812
(2S)-3-hydroxy-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]butanoic acid
CID 131752246
(2S,3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971021
(3S,5S)-2-(aminomethyl)oxane-2,3,4,5-tetrol
CID 45357378
[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy(213C)oxan-2-yl]methyl dihydrogen phosphate
CID 52916946
[(3S,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 14010979
(2S,3S)-3-methyl-2-(propylamino)pentanoic acid
CID 140981705
2-(cyclopropylamino)-3-methylpentanoic acid
CID 61319137
(2S)-2-[[cyclopropyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196193
(2S)-2-[(1-cyclopropylcyclopropyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 114096668
(2R,3S)-3-methyl-2-(methylamino)pentanoic acid;hydrochloride
CID 122173693
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]pentanoic acid?
The IUPAC name of 3-methyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]pentanoic acid (CID 14426050) is 3-methyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]pentanoic acid is CCC(C)C(NCC1(O)OCC(O)C(O)C1O)C(=O)O.
What is the InChIKey of 3-methyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]pentanoic acid?
The InChIKey is ADLSFIUFBSPKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO7/c1-3-6(2)8(11(17)18)13-5-12(19)10(16)9(15)7(14)4-20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]pentanoic acid?
3-methyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]pentanoic acid has a molecular weight of 293.32 g/mol, XLogP of -2.12, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]pentanoic acid is sourced from PubChem (CID 14426050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).