6-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]hexanoic acid

C16H22N2O6 — CID 108865498

IUPAC6-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]hexanoic acid
SMILESCCOC(=O)Oc1ccc(NC(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C16H22N2O6/c1-2-23-16(22)24-13-9-7-12(8-10-13)18-15(21)17-11-5-3-4-6-14(19)20/h7-10H,2-6,11H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyBGBURQKSPOYMBE-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.99
Rot. Bonds9

About 6-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]hexanoic acid

6-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]hexanoic acid (PubChem CID 108865498) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is 6-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]hexanoic acid
PubChem CID108865498
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name6-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]hexanoic acid
SMILESCCOC(=O)Oc1ccc(NC(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C16H22N2O6/c1-2-23-16(22)24-13-9-7-12(8-10-13)18-15(21)17-11-5-3-4-6-14(19)20/h7-10H,2-6,11H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyBGBURQKSPOYMBE-UHFFFAOYSA-N
XLogP2.99
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(dimethylamino)propylcarbamoylamino]phenyl] ethyl carbonate
CID 108865603
6-[(4-ethylphenyl)carbamoylamino]hexanoic acid
CID 61189525
ethyl 2-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]acetate
CID 108865742
ethyl [4-(methylcarbamoylamino)phenyl] carbonate
CID 108865616
ethyl [4-(prop-2-enylcarbamoylamino)phenyl] carbonate
CID 108865619
6-[(4-carbamoylphenyl)carbamoylamino]hexanoic acid
CID 61185640
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
7-[(4-bromophenyl)carbamoylamino]heptanoic acid
CID 61190824
7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
ethyl [4-[(4-phenoxyphenyl)carbamoylamino]phenyl] carbonate
CID 108865510
6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid
CID 108890677
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]hexanoic acid?
The IUPAC name of 6-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]hexanoic acid (CID 108865498) is 6-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 6-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]hexanoic acid is CCOC(=O)Oc1ccc(NC(=O)NCCCCCC(=O)O)cc1.
What is the InChIKey of 6-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]hexanoic acid?
The InChIKey is BGBURQKSPOYMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-2-23-16(22)24-13-9-7-12(8-10-13)18-15(21)17-11-5-3-4-6-14(19)20/h7-10H,2-6,11H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 6-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]hexanoic acid?
6-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]hexanoic acid has a molecular weight of 338.36 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 108865498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).