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

C13H26N2O3 — CID 54954839

IUPAC2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid
SMILESCCCCC(NC(=O)NC(CC)C(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-5-7-8-11(12(16)17)15-13(18)14-10(6-2)9(3)4/h9-11H,5-8H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyBXQGUMYAHOSIHR-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.36
Rot. Bonds8

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

2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid (PubChem CID 54954839) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid
PubChem CID54954839
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid
SMILESCCCCC(NC(=O)NC(CC)C(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-5-7-8-11(12(16)17)15-13(18)14-10(6-2)9(3)4/h9-11H,5-8H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyBXQGUMYAHOSIHR-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

(2R)-2-(2-methylpentan-3-ylcarbamoylamino)pentanoic acid
CID 107566471
(2S)-4-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid
CID 107826796
(2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 61471190
2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
CID 106346582
(2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid
CID 107146017
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
(2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid
CID 107145488
3-methoxy-2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 81085452
(2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 107145683
2-(2-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 61470917
(2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid
CID 107145710
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid?
The IUPAC name of 2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid (CID 54954839) is 2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid?
The canonical SMILES for 2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid is CCCCC(NC(=O)NC(CC)C(C)C)C(=O)O.
What is the InChIKey of 2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid?
The InChIKey is BXQGUMYAHOSIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-7-8-11(12(16)17)15-13(18)14-10(6-2)9(3)4/h9-11H,5-8H2,1-4H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid?
2-(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 2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 54954839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).