2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid

C19H33NO5 — CID 21256844

IUPAC2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid
SMILESCCCC(C(CC1CCCCC1)C(=O)O)N(C=O)OC1CCCCO1
InChIInChI=1S/C19H33NO5/c1-2-8-17(20(14-21)25-18-11-6-7-12-24-18)16(19(22)23)13-15-9-4-3-5-10-15/h14-18H,2-13H2,1H3,(H,22,23)
InChIKeyAWBIKKDYYUWNEQ-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.74
Rot. Bonds10

About 2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid

2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid (PubChem CID 21256844) has the molecular formula C19H33NO5 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid
PubChem CID21256844
Molecular FormulaC19H33NO5
Molecular Weight355.48 g/mol
Exact Mass355.24
IUPAC Name2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid
SMILESCCCC(C(CC1CCCCC1)C(=O)O)N(C=O)OC1CCCCO1
InChIInChI=1S/C19H33NO5/c1-2-8-17(20(14-21)25-18-11-6-7-12-24-18)16(19(22)23)13-15-9-4-3-5-10-15/h14-18H,2-13H2,1H3,(H,22,23)
InChIKeyAWBIKKDYYUWNEQ-UHFFFAOYSA-N
XLogP3.74
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoic acid
CID 10926746
(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoic acid;N-propan-2-ylpropan-2-amine
CID 86637011
(2R)-5-(4-chlorophenyl)-2-[(1S)-1-[formyl(oxan-2-yloxy)amino]ethyl]pentanoic acid
CID 57316317
(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
CID 22877220
bis(2,2-dimethylpropyl) 2-(cyclohexylmethyl)-3-propylbutanedioate
CID 22241893
2-[(2R)-oxan-2-yl]oxyhexanoic acid
CID 101196631
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
CID 101131263
benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-(3-phenylpropyl)hexanoyl]amino]-6-oxo-6-(1,3,4-thiadiazol-2-ylamino)hexyl]carbamate
CID 86757665
oxan-2-yl 2-tert-butylpentanoate
CID 123458101
(Z)-6-(oxan-2-yloxy)non-2-enoic acid
CID 101108345
(Z)-2-[(E)-5-cyclopentylpent-3-enyl]-3-(oxan-2-yloxy)dec-3-enoic acid
CID 22801306
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid?
The IUPAC name of 2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid (CID 21256844) is 2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid.
What is the SMILES notation for 2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid?
The canonical SMILES for 2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid is CCCC(C(CC1CCCCC1)C(=O)O)N(C=O)OC1CCCCO1.
What is the InChIKey of 2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid?
The InChIKey is AWBIKKDYYUWNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO5/c1-2-8-17(20(14-21)25-18-11-6-7-12-24-18)16(19(22)23)13-15-9-4-3-5-10-15/h14-18H,2-13H2,1H3,(H,22,23).
What are the key properties of 2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid?
2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid has a molecular weight of 355.48 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid is sourced from PubChem (CID 21256844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).