4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid

C15H28N2O4 — CID 115440627

IUPAC4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid
SMILESCC(C)CCCCNC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H28N2O4/c1-12(2)5-3-4-8-16-14(20)17-11-15(13(18)19)6-9-21-10-7-15/h12H,3-11H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyQASRJXCJAWPWNZ-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.99
Rot. Bonds8

About 4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid

4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid (PubChem CID 115440627) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid
PubChem CID115440627
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid
SMILESCC(C)CCCCNC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H28N2O4/c1-12(2)5-3-4-8-16-14(20)17-11-15(13(18)19)6-9-21-10-7-15/h12H,3-11H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyQASRJXCJAWPWNZ-UHFFFAOYSA-N
XLogP1.99
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methylpentylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440519
1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 113312630
1-[(4-methylpentylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309359
4-[(5-methylhexan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440547
4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440501
4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440480
4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 113310291
1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436781
4-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]oxane-4-carboxylic acid
CID 104903845
4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440388
4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440356
4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440545

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid (CID 115440627) is 4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid is CC(C)CCCCNC(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is QASRJXCJAWPWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-12(2)5-3-4-8-16-14(20)17-11-15(13(18)19)6-9-21-10-7-15/h12H,3-11H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid?
4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 300.40 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).