5-(heptan-2-ylcarbamoylamino)hexanoic acid

C14H28N2O3 — CID 82848165

IUPAC5-(heptan-2-ylcarbamoylamino)hexanoic acid
SMILESCCCCCC(C)NC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C14H28N2O3/c1-4-5-6-8-11(2)15-14(19)16-12(3)9-7-10-13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyIYAVEEQFUNQFBM-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.90
Rot. Bonds10

About 5-(heptan-2-ylcarbamoylamino)hexanoic acid

5-(heptan-2-ylcarbamoylamino)hexanoic acid (PubChem CID 82848165) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 5-(heptan-2-ylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name5-(heptan-2-ylcarbamoylamino)hexanoic acid
PubChem CID82848165
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name5-(heptan-2-ylcarbamoylamino)hexanoic acid
SMILESCCCCCC(C)NC(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C14H28N2O3/c1-4-5-6-8-11(2)15-14(19)16-12(3)9-7-10-13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyIYAVEEQFUNQFBM-UHFFFAOYSA-N
XLogP2.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 82845875
1-heptan-2-yl-3-propan-2-ylurea
CID 71899821
5-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]hexanoic acid
CID 82848167
5-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid
CID 82848913
5-(4-methylhexan-2-ylcarbamoylamino)hexanoic acid
CID 82848355
5-(3-ethylpentan-2-ylcarbamoylamino)hexanoic acid
CID 82848350
5-(3-ethylpentan-3-ylcarbamoylamino)hexanoic acid
CID 82848932
2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 54955613
5-(tert-butylcarbamoylamino)hexanoic acid
CID 82854644
5-(ethoxycarbonylamino)hexanoic acid
CID 82855012
5-hydroxydecanoic acid
CID 161390265
(5S)-5-hydroxydecanoic acid
CID 6604110

Frequently Asked Questions

What is the IUPAC name of 5-(heptan-2-ylcarbamoylamino)hexanoic acid?
The IUPAC name of 5-(heptan-2-ylcarbamoylamino)hexanoic acid (CID 82848165) is 5-(heptan-2-ylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 5-(heptan-2-ylcarbamoylamino)hexanoic acid?
The canonical SMILES for 5-(heptan-2-ylcarbamoylamino)hexanoic acid is CCCCCC(C)NC(=O)NC(C)CCCC(=O)O.
What is the InChIKey of 5-(heptan-2-ylcarbamoylamino)hexanoic acid?
The InChIKey is IYAVEEQFUNQFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-4-5-6-8-11(2)15-14(19)16-12(3)9-7-10-13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-(heptan-2-ylcarbamoylamino)hexanoic acid?
5-(heptan-2-ylcarbamoylamino)hexanoic acid has a molecular weight of 272.39 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(heptan-2-ylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 82848165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).