(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoic acid

C20H35NO5 — CID 10926746

IUPAC(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoic acid
SMILESCCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)O)N(C=O)OC1CCCCO1
InChIInChI=1S/C20H35NO5/c1-3-6-18(21(14-22)26-19-7-4-5-12-25-19)17(20(23)24)13-16-10-8-15(2)9-11-16/h14-19H,3-13H2,1-2H3,(H,23,24)/t15?,16?,17-,18+,19?/m1/s1
InChIKeyFKVYUAMJJIBLJL-ULTCBTGDSA-N
MW369.50 g/mol
LogP3.99
Rot. Bonds10

About (2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoic acid

(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoic acid (PubChem CID 10926746) has the molecular formula C20H35NO5 and a molecular weight of 369.50 g/mol. Its IUPAC name is (2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoic acid
PubChem CID10926746
Molecular FormulaC20H35NO5
Molecular Weight369.50 g/mol
Exact Mass369.25
IUPAC Name(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoic acid
SMILESCCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)O)N(C=O)OC1CCCCO1
InChIInChI=1S/C20H35NO5/c1-3-6-18(21(14-22)26-19-7-4-5-12-25-19)17(20(23)24)13-16-10-8-15(2)9-11-16/h14-19H,3-13H2,1-2H3,(H,23,24)/t15?,16?,17-,18+,19?/m1/s1
InChIKeyFKVYUAMJJIBLJL-ULTCBTGDSA-N
XLogP3.99
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoic acid?
The IUPAC name of (2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoic acid (CID 10926746) is (2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoic acid.
What is the SMILES notation for (2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoic acid?
The canonical SMILES for (2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoic acid is CCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)O)N(C=O)OC1CCCCO1.
What is the InChIKey of (2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoic acid?
The InChIKey is FKVYUAMJJIBLJL-ULTCBTGDSA-N. The full InChI is InChI=1S/C20H35NO5/c1-3-6-18(21(14-22)26-19-7-4-5-12-25-19)17(20(23)24)13-16-10-8-15(2)9-11-16/h14-19H,3-13H2,1-2H3,(H,23,24)/t15?,16?,17-,18+,19?/m1/s1.
What are the key properties of (2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoic acid?
(2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoic acid has a molecular weight of 369.50 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[formyl(oxan-2-yloxy)amino]-2-[(4-methylcyclohexyl)methyl]hexanoic acid is sourced from PubChem (CID 10926746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).