4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid

C12H23NO8 — CID 3893142

IUPAC4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid
SMILESCC(C)CC(NC(=O)C(O)C(O)C(O)C(O)CO)C(=O)O
InChIInChI=1S/C12H23NO8/c1-5(2)3-6(12(20)21)13-11(19)10(18)9(17)8(16)7(15)4-14/h5-10,14-18H,3-4H2,1-2H3,(H,13,19)(H,20,21)
InChIKeyODWILBCFLAFDSM-UHFFFAOYSA-N
MW309.32 g/mol
LogP-2.96
Rot. Bonds9

About 4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid

4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid (PubChem CID 3893142) has the molecular formula C12H23NO8 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid
PubChem CID3893142
Molecular FormulaC12H23NO8
Molecular Weight309.32 g/mol
Exact Mass309.14
IUPAC Name4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid
SMILESCC(C)CC(NC(=O)C(O)C(O)C(O)C(O)CO)C(=O)O
InChIInChI=1S/C12H23NO8/c1-5(2)3-6(12(20)21)13-11(19)10(18)9(17)8(16)7(15)4-14/h5-10,14-18H,3-4H2,1-2H3,(H,13,19)(H,20,21)
InChIKeyODWILBCFLAFDSM-UHFFFAOYSA-N
XLogP-2.96
TPSA167.55 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.32
LogP ≤ 5-2.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

hexadecanoic acid;4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid
CID 175321766
(2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid
CID 56969147
(2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid
CID 99948526
4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid
CID 4231992
(2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid
CID 7909378
(2S)-3-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid
CID 51056110
2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid
CID 90477669
(2R,3S,4R,5R)-N-[(2S)-butan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide
CID 92974319
ethane;2-[(2-fluoro-2-hydroxyacetyl)amino]-4-methylpentanoic acid
CID 143459468
2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 6992390
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18743410

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid?
The IUPAC name of 4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid (CID 3893142) is 4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid is CC(C)CC(NC(=O)C(O)C(O)C(O)C(O)CO)C(=O)O.
What is the InChIKey of 4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid?
The InChIKey is ODWILBCFLAFDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO8/c1-5(2)3-6(12(20)21)13-11(19)10(18)9(17)8(16)7(15)4-14/h5-10,14-18H,3-4H2,1-2H3,(H,13,19)(H,20,21).
What are the key properties of 4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid?
4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid has a molecular weight of 309.32 g/mol, XLogP of -2.96, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid is sourced from PubChem (CID 3893142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).