6-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylheptanoic acid

C15H30N2O3 — CID 104829393

IUPAC6-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)NC(C)C(C)(C)C
InChIInChI=1S/C15H30N2O3/c1-10(13(18)19)8-7-9-11(2)16-14(20)17-12(3)15(4,5)6/h10-12H,7-9H2,1-6H3,(H,18,19)(H2,16,17,20)
InChIKeySHKDUCNSORTAMT-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.00
Rot. Bonds7

About 6-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylheptanoic acid

6-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylheptanoic acid (PubChem CID 104829393) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is 6-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylheptanoic acid.

Molecular Properties

Compound Name6-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylheptanoic acid
PubChem CID104829393
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name6-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)NC(C)C(C)(C)C
InChIInChI=1S/C15H30N2O3/c1-10(13(18)19)8-7-9-11(2)16-14(20)17-12(3)15(4,5)6/h10-12H,7-9H2,1-6H3,(H,18,19)(H2,16,17,20)
InChIKeySHKDUCNSORTAMT-UHFFFAOYSA-N
XLogP3.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylbutanoic acid
CID 104829285
6-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2-methylheptanoic acid
CID 106097783
2-methyl-6-(propan-2-ylamino)heptanoic acid
CID 65288979
6-[(4-amino-4-methylpentanoyl)amino]-2-methylheptanoic acid
CID 65286229
6-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-2-methylheptanoic acid
CID 65290228
6-(but-2-ynoylamino)-2-methylheptanoic acid
CID 107986770
6-(3-aminobutanoylamino)-2-methylheptanoic acid
CID 65286233
(2S)-4-methyl-2-(6-methylheptan-2-ylcarbamoylamino)pentanoic acid
CID 61471236
6-(2-ethylhexanoylamino)-2-methylheptanoic acid
CID 65285585
2-methyl-6-(3-sulfamoylpropylcarbamoylamino)heptanoic acid
CID 65287573
4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841000
6-[(2,3-dimethylcyclopentyl)carbamoylamino]-2-methylheptanoic acid
CID 65289434

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylheptanoic acid?
The IUPAC name of 6-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylheptanoic acid (CID 104829393) is 6-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylheptanoic acid.
What is the SMILES notation for 6-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylheptanoic acid?
The canonical SMILES for 6-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylheptanoic acid is CC(CCCC(C)C(=O)O)NC(=O)NC(C)C(C)(C)C.
What is the InChIKey of 6-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylheptanoic acid?
The InChIKey is SHKDUCNSORTAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-10(13(18)19)8-7-9-11(2)16-14(20)17-12(3)15(4,5)6/h10-12H,7-9H2,1-6H3,(H,18,19)(H2,16,17,20).
What are the key properties of 6-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylheptanoic acid?
6-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylheptanoic acid has a molecular weight of 286.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylheptanoic acid is sourced from PubChem (CID 104829393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).