(2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid

C9H17NO8 — CID 56969147

IUPAC(2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid
SMILESC[C@H](NC(=O)C(O)C(O)C(O)C(O)CO)C(=O)O
InChIInChI=1S/C9H17NO8/c1-3(9(17)18)10-8(16)7(15)6(14)5(13)4(12)2-11/h3-7,11-15H,2H2,1H3,(H,10,16)(H,17,18)/t3-,4?,5?,6?,7?/m0/s1
InChIKeyNBXXOOCDYRGSOJ-XCASYZLESA-N
MW267.23 g/mol
LogP-3.99
Rot. Bonds7

About (2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid

(2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid (PubChem CID 56969147) has the molecular formula C9H17NO8 and a molecular weight of 267.23 g/mol. Its IUPAC name is (2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid
PubChem CID56969147
Molecular FormulaC9H17NO8
Molecular Weight267.23 g/mol
Exact Mass267.10
IUPAC Name(2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid
SMILESC[C@H](NC(=O)C(O)C(O)C(O)C(O)CO)C(=O)O
InChIInChI=1S/C9H17NO8/c1-3(9(17)18)10-8(16)7(15)6(14)5(13)4(12)2-11/h3-7,11-15H,2H2,1H3,(H,10,16)(H,17,18)/t3-,4?,5?,6?,7?/m0/s1
InChIKeyNBXXOOCDYRGSOJ-XCASYZLESA-N
XLogP-3.99
TPSA167.55 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.23
LogP ≤ 5-3.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(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
4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid
CID 3893142
(2R,3S,4R,5R)-N-[(2S)-butan-2-yl]-2,3,4,5,6-pentahydroxyhexanamide
CID 92974319
(2R,3R,4S,5R,6R)-N-[2-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
CID 102513201
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide
CID 14403953
2,3,4,5,6-pentahydroxy-N-(3-methylbutyl)hexanamide
CID 135157558
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid
CID 4231992

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid?
The IUPAC name of (2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid (CID 56969147) is (2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid is C[C@H](NC(=O)C(O)C(O)C(O)C(O)CO)C(=O)O.
What is the InChIKey of (2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid?
The InChIKey is NBXXOOCDYRGSOJ-XCASYZLESA-N. The full InChI is InChI=1S/C9H17NO8/c1-3(9(17)18)10-8(16)7(15)6(14)5(13)4(12)2-11/h3-7,11-15H,2H2,1H3,(H,10,16)(H,17,18)/t3-,4?,5?,6?,7?/m0/s1.
What are the key properties of (2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid?
(2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid has a molecular weight of 267.23 g/mol, XLogP of -3.99, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid is sourced from PubChem (CID 56969147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).