3-[[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]oxypropanoic acid

C9H17NO8 — CID 57308596

IUPAC3-[[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]oxypropanoic acid
SMILESO=C(O)CCON[C@@H](CO)C(=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H17NO8/c11-3-5(10-18-2-1-7(14)15)8(16)9(17)6(13)4-12/h5-6,9-13,17H,1-4H2,(H,14,15)/t5-,6+,9+/m0/s1
InChIKeyPUXJMNFEEXGEJN-CCGCGBOQSA-N
MW267.23 g/mol
LogP-3.37
Rot. Bonds10

About 3-[[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]oxypropanoic acid

3-[[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]oxypropanoic acid (PubChem CID 57308596) has the molecular formula C9H17NO8 and a molecular weight of 267.23 g/mol. Its IUPAC name is 3-[[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]oxypropanoic acid.

Molecular Properties

Compound Name3-[[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]oxypropanoic acid
PubChem CID57308596
Molecular FormulaC9H17NO8
Molecular Weight267.23 g/mol
Exact Mass267.10
IUPAC Name3-[[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]oxypropanoic acid
SMILESO=C(O)CCON[C@@H](CO)C(=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H17NO8/c11-3-5(10-18-2-1-7(14)15)8(16)9(17)6(13)4-12/h5-6,9-13,17H,1-4H2,(H,14,15)/t5-,6+,9+/m0/s1
InChIKeyPUXJMNFEEXGEJN-CCGCGBOQSA-N
XLogP-3.37
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.23
LogP ≤ 5-3.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]oxypropanoic acid with MolForge

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Related Compounds

N-[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]methanesulfonamide
CID 91001495
2,4,5,6-tetrahydroxy-3-oxohexanoic acid
CID 95
benzyl N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]carbamate
CID 54273519
benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate
CID 54238279
3-hydroxy-2-(pentoxyamino)propanoic acid
CID 154790126
(2R,3S)-2,3,4-trihydroxybutanoate
CID 162224671
(2R,3S)-2,3,4-trihydroxybutanoic acid;hydrochloride
CID 162317109
3-(carbamoylamino)oxypropanoic acid
CID 87464313
(2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one
CID 54303435
(2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one
CID 54092437
(4R,5R)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one
CID 54303436
(2S,4R,5R)-2,4,5,6-tetrahydroxy-1-(hydroxyamino)hexan-3-one
CID 54075465

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]oxypropanoic acid?
The IUPAC name of 3-[[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]oxypropanoic acid (CID 57308596) is 3-[[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]oxypropanoic acid.
What is the SMILES notation for 3-[[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]oxypropanoic acid?
The canonical SMILES for 3-[[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]oxypropanoic acid is O=C(O)CCON[C@@H](CO)C(=O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 3-[[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]oxypropanoic acid?
The InChIKey is PUXJMNFEEXGEJN-CCGCGBOQSA-N. The full InChI is InChI=1S/C9H17NO8/c11-3-5(10-18-2-1-7(14)15)8(16)9(17)6(13)4-12/h5-6,9-13,17H,1-4H2,(H,14,15)/t5-,6+,9+/m0/s1.
What are the key properties of 3-[[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]oxypropanoic acid?
3-[[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]oxypropanoic acid has a molecular weight of 267.23 g/mol, XLogP of -3.37, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]oxypropanoic acid is sourced from PubChem (CID 57308596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).