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

C19H33NO5 — CID 10970310

IUPAC(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid
SMILESCCC[C@@H]([C@@H](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)/t16-,17+,18?/m1/s1
InChIKeyAWBIKKDYYUWNEQ-DVKDBIPTSA-N
MW355.48 g/mol
LogP3.74
Rot. Bonds10

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

(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid (PubChem CID 10970310) has the molecular formula C19H33NO5 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid
PubChem CID10970310
Molecular FormulaC19H33NO5
Molecular Weight355.48 g/mol
Exact Mass355.24
IUPAC Name(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid
SMILESCCC[C@@H]([C@@H](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)/t16-,17+,18?/m1/s1
InChIKeyAWBIKKDYYUWNEQ-DVKDBIPTSA-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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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid?
The IUPAC name of (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid (CID 10970310) is (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid.
What is the SMILES notation for (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid?
The canonical SMILES for (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid is CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)O)N(C=O)OC1CCCCO1.
What is the InChIKey of (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid?
The InChIKey is AWBIKKDYYUWNEQ-DVKDBIPTSA-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)/t16-,17+,18?/m1/s1.
What are the key properties of (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid?
(2R,3S)-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 (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoic acid is sourced from PubChem (CID 10970310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).