5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid

C14H28N2O3 — CID 82848355

IUPAC5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid
SMILESCCC(C)CC(C)NC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C14H28N2O3/c1-5-10(2)9-12(4)16-14(19)15-11(3)7-6-8-13(17)18/h10-12H,5-9H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyWPPKFLXCJABNKZ-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.75
Rot. Bonds9

About 5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid

5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid (PubChem CID 82848355) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid
PubChem CID82848355
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid
SMILESCCC(C)CC(C)NC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C14H28N2O3/c1-5-10(2)9-12(4)16-14(19)15-11(3)7-6-8-13(17)18/h10-12H,5-9H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyWPPKFLXCJABNKZ-UHFFFAOYSA-N
XLogP2.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid
CID 82848913
5-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 82845875
5-(heptan-2-ylcarbamoylamino)hexanoic acid
CID 82848165
5-(3-ethylpentan-2-ylcarbamoylamino)hexanoic acid
CID 82848350
5-(3-methylpentanoylamino)hexanoic acid
CID 114873856
5-(3-ethylpentan-3-ylcarbamoylamino)hexanoic acid
CID 82848932
(2R)-2-(4-methylpentan-2-ylcarbamoylamino)hexanedioic acid
CID 107838383
5-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]hexanoic acid
CID 82848167
5-(tert-butylcarbamoylamino)hexanoic acid
CID 82854644
5-(prop-2-ynylcarbamoylamino)hexanoic acid
CID 82846572
2-hydroxy-2-methyl-3-(4-methylhexan-2-ylcarbamoylamino)propanoic acid
CID 66177031
(2S)-2-hydroxy-4-(4-methylhexan-2-ylcarbamoylamino)butanoic acid
CID 107840286

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid?
The IUPAC name of 5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid (CID 82848355) is 5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid?
The canonical SMILES for 5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid is CCC(C)CC(C)NC(=O)NC(C)CCCC(=O)O.
What is the InChIKey of 5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid?
The InChIKey is WPPKFLXCJABNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-5-10(2)9-12(4)16-14(19)15-11(3)7-6-8-13(17)18/h10-12H,5-9H2,1-4H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid?
5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid has a molecular weight of 272.39 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 82848355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).