5-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid

C13H26N2O3 — CID 82848913

IUPAC5-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid
SMILESCCC(NC(=O)NC(C)CCCC(=O)O)C(C)C
InChIInChI=1S/C13H26N2O3/c1-5-11(9(2)3)15-13(18)14-10(4)7-6-8-12(16)17/h9-11H,5-8H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyPUMVPHHFTWUBOC-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.36
Rot. Bonds8

About 5-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid

5-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid (PubChem CID 82848913) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 5-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name5-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid
PubChem CID82848913
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name5-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid
SMILESCCC(NC(=O)NC(C)CCCC(=O)O)C(C)C
InChIInChI=1S/C13H26N2O3/c1-5-11(9(2)3)15-13(18)14-10(4)7-6-8-12(16)17/h9-11H,5-8H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyPUMVPHHFTWUBOC-UHFFFAOYSA-N
XLogP2.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid
CID 82848355
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
(2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 61471190
5-(3-methylpentanoylamino)hexanoic acid
CID 114873856
5-(3-ethylpentan-3-ylcarbamoylamino)hexanoic acid
CID 82848932
5-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]hexanoic acid
CID 82848167
2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 61470917
5-(tert-butylcarbamoylamino)hexanoic acid
CID 82854644
2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid
CID 54954839
4-(2-methylpentan-3-ylamino)butanoic acid
CID 60782798

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid?
The IUPAC name of 5-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid (CID 82848913) is 5-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 5-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid?
The canonical SMILES for 5-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid is CCC(NC(=O)NC(C)CCCC(=O)O)C(C)C.
What is the InChIKey of 5-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid?
The InChIKey is PUMVPHHFTWUBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-11(9(2)3)15-13(18)14-10(4)7-6-8-12(16)17/h9-11H,5-8H2,1-4H3,(H,16,17)(H2,14,15,18).
What are the key properties of 5-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid?
5-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 82848913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).