3-(nitromethyl)-4-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]butanoic acid

C10H17NO9 — CID 54596666

IUPAC3-(nitromethyl)-4-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]butanoic acid
SMILESO=C(O)CC(CC1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O)C[N+](=O)[O-]
InChIInChI=1S/C10H17NO9/c12-6(13)2-4(3-11(18)19)1-5-7(14)8(15)9(16)10(17)20-5/h4-5,7-10,14-17H,1-3H2,(H,12,13)/t4?,5?,7-,8-,9-,10-/m0/s1
InChIKeyJHIPLTDWFSIFHU-LDSKRPQSSA-N
MW295.24 g/mol
LogP-2.46
Rot. Bonds6

About 3-(nitromethyl)-4-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]butanoic acid

3-(nitromethyl)-4-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]butanoic acid (PubChem CID 54596666) has the molecular formula C10H17NO9 and a molecular weight of 295.24 g/mol. Its IUPAC name is 3-(nitromethyl)-4-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]butanoic acid.

Molecular Properties

Compound Name3-(nitromethyl)-4-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]butanoic acid
PubChem CID54596666
Molecular FormulaC10H17NO9
Molecular Weight295.24 g/mol
Exact Mass295.09
IUPAC Name3-(nitromethyl)-4-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]butanoic acid
SMILESO=C(O)CC(CC1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O)C[N+](=O)[O-]
InChIInChI=1S/C10H17NO9/c12-6(13)2-4(3-11(18)19)1-5-7(14)8(15)9(16)10(17)20-5/h4-5,7-10,14-17H,1-3H2,(H,12,13)/t4?,5?,7-,8-,9-,10-/m0/s1
InChIKeyJHIPLTDWFSIFHU-LDSKRPQSSA-N
XLogP-2.46
TPSA170.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 5-2.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(nitromethyl)-4-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]butanoic 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

(2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;nitric acid
CID 141402236
(2R,3S,4S,5S,6R)-6-(2,2-dihydroxyethyl)oxane-2,3,4,5-tetrol
CID 97302383
trioxido-[[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]phosphanium
CID 101185586
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;oxalic acid
CID 11572561
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
(2R,5S)-6-(sulfanylmethyl)oxane-2,3,4,5-tetrol
CID 89047126
2-[4-oxo-4-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methylamino]butyl]propanedioic acid
CID 11854164
(2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 160868512
(2R,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)oxane-2,3,4,5-tetrol
CID 11344362
(2S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 156615593
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007

Frequently Asked Questions

What is the IUPAC name of 3-(nitromethyl)-4-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]butanoic acid?
The IUPAC name of 3-(nitromethyl)-4-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]butanoic acid (CID 54596666) is 3-(nitromethyl)-4-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]butanoic acid.
What is the SMILES notation for 3-(nitromethyl)-4-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]butanoic acid?
The canonical SMILES for 3-(nitromethyl)-4-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]butanoic acid is O=C(O)CC(CC1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O)C[N+](=O)[O-].
What is the InChIKey of 3-(nitromethyl)-4-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]butanoic acid?
The InChIKey is JHIPLTDWFSIFHU-LDSKRPQSSA-N. The full InChI is InChI=1S/C10H17NO9/c12-6(13)2-4(3-11(18)19)1-5-7(14)8(15)9(16)10(17)20-5/h4-5,7-10,14-17H,1-3H2,(H,12,13)/t4?,5?,7-,8-,9-,10-/m0/s1.
What are the key properties of 3-(nitromethyl)-4-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]butanoic acid?
3-(nitromethyl)-4-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]butanoic acid has a molecular weight of 295.24 g/mol, XLogP of -2.46, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(nitromethyl)-4-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]butanoic acid is sourced from PubChem (CID 54596666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).