2-[[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid

C18H35NO4 — CID 152632683

IUPAC2-[[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid
SMILESCCCCCCCCC[C@@H]1OC[C@@H](C)[C@H](OC)[C@@H]1NCC(=O)O
InChIInChI=1S/C18H35NO4/c1-4-5-6-7-8-9-10-11-15-17(19-12-16(20)21)18(22-3)14(2)13-23-15/h14-15,17-19H,4-13H2,1-3H3,(H,20,21)/t14-,15+,17-,18+/m1/s1
InChIKeyZDWDSSITKALYIG-ATLSCFEFSA-N
MW329.48 g/mol
LogP3.22
Rot. Bonds12

About 2-[[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid

2-[[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid (PubChem CID 152632683) has the molecular formula C18H35NO4 and a molecular weight of 329.48 g/mol. Its IUPAC name is 2-[[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid
PubChem CID152632683
Molecular FormulaC18H35NO4
Molecular Weight329.48 g/mol
Exact Mass329.26
IUPAC Name2-[[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid
SMILESCCCCCCCCC[C@@H]1OC[C@@H](C)[C@H](OC)[C@@H]1NCC(=O)O
InChIInChI=1S/C18H35NO4/c1-4-5-6-7-8-9-10-11-15-17(19-12-16(20)21)18(22-3)14(2)13-23-15/h14-15,17-19H,4-13H2,1-3H3,(H,20,21)/t14-,15+,17-,18+/m1/s1
InChIKeyZDWDSSITKALYIG-ATLSCFEFSA-N
XLogP3.22
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 162092993
(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-ol
CID 57068245
3-methyl-2-pentyloxetane
CID 20557182
1-[(3S,4R,5R)-5-hexyl-4-methoxyoxolan-3-yl]-2,2-dimethylpropan-1-one
CID 10945521
2-(heptoxymethyl)-4-methoxy-5-methyloxan-3-ol
CID 19699711
docosanoic acid;2-methyloxirane
CID 159912767
2-pentyloxolane-3-carboxylic acid
CID 79368786
trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate
CID 12509721
methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079
7-[(2-hexyl-5-methylcyclopentyl)amino]heptanoic acid
CID 54195114
[(2S,3R,4S,5S)-2-[(E)-dec-1-enyl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate
CID 67673864
[(2R,3R,4R,5S)-2-dec-1-enyl-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate
CID 67879762

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid?
The IUPAC name of 2-[[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid (CID 152632683) is 2-[[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid is CCCCCCCCC[C@@H]1OC[C@@H](C)[C@H](OC)[C@@H]1NCC(=O)O.
What is the InChIKey of 2-[[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid?
The InChIKey is ZDWDSSITKALYIG-ATLSCFEFSA-N. The full InChI is InChI=1S/C18H35NO4/c1-4-5-6-7-8-9-10-11-15-17(19-12-16(20)21)18(22-3)14(2)13-23-15/h14-15,17-19H,4-13H2,1-3H3,(H,20,21)/t14-,15+,17-,18+/m1/s1.
What are the key properties of 2-[[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid?
2-[[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid has a molecular weight of 329.48 g/mol, XLogP of 3.22, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R,4S,5R)-4-methoxy-5-methyl-2-nonyloxan-3-yl]amino]acetic acid is sourced from PubChem (CID 152632683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).