2-[[methyl(2-methylbutyl)carbamoyl]amino]hexanoic acid

C13H26N2O3 — CID 61198544

IUPAC2-[[methyl(2-methylbutyl)carbamoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)N(C)CC(C)CC)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-5-7-8-11(12(16)17)14-13(18)15(4)9-10(3)6-2/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyJLRCGORBKBBJQI-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.32
Rot. Bonds8

About 2-[[methyl(2-methylbutyl)carbamoyl]amino]hexanoic acid

2-[[methyl(2-methylbutyl)carbamoyl]amino]hexanoic acid (PubChem CID 61198544) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[[methyl(2-methylbutyl)carbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[methyl(2-methylbutyl)carbamoyl]amino]hexanoic acid
PubChem CID61198544
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-[[methyl(2-methylbutyl)carbamoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)N(C)CC(C)CC)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-5-7-8-11(12(16)17)14-13(18)15(4)9-10(3)6-2/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyJLRCGORBKBBJQI-UHFFFAOYSA-N
XLogP2.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]hexanoic acid
CID 107145575
2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]hexanoic acid
CID 61199942
(2S)-2-(dipropylcarbamoylamino)hexanoic acid
CID 107145276
2-[[butan-2-yl(ethyl)carbamoyl]amino]hexanoic acid
CID 61199662
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]hexanoic acid
CID 104553020
(2S)-2-[[ethyl(2-methylbutyl)carbamoyl]amino]pentanoic acid
CID 107567246
2-[[butyl(methyl)carbamoyl]amino]pentanoic acid
CID 61184623
2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid
CID 61452543
(2S)-3-methyl-2-[[methyl(2-methylbutyl)carbamoyl]amino]pentanoic acid
CID 61199113
2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid
CID 55009895
(2S)-2-[[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]pentanoic acid
CID 107566626
(2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid
CID 107146017

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(2-methylbutyl)carbamoyl]amino]hexanoic acid?
The IUPAC name of 2-[[methyl(2-methylbutyl)carbamoyl]amino]hexanoic acid (CID 61198544) is 2-[[methyl(2-methylbutyl)carbamoyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[methyl(2-methylbutyl)carbamoyl]amino]hexanoic acid?
The canonical SMILES for 2-[[methyl(2-methylbutyl)carbamoyl]amino]hexanoic acid is CCCCC(NC(=O)N(C)CC(C)CC)C(=O)O.
What is the InChIKey of 2-[[methyl(2-methylbutyl)carbamoyl]amino]hexanoic acid?
The InChIKey is JLRCGORBKBBJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-7-8-11(12(16)17)14-13(18)15(4)9-10(3)6-2/h10-11H,5-9H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[methyl(2-methylbutyl)carbamoyl]amino]hexanoic acid?
2-[[methyl(2-methylbutyl)carbamoyl]amino]hexanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(2-methylbutyl)carbamoyl]amino]hexanoic acid is sourced from PubChem (CID 61198544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).