4-methyl-6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]hexanoic acid

C16H32N2O3 — CID 102907233

IUPAC4-methyl-6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]hexanoic acid
SMILESCC(CCNC(=O)NCC(C(C)C)C(C)C)CCC(=O)O
InChIInChI=1S/C16H32N2O3/c1-11(2)14(12(3)4)10-18-16(21)17-9-8-13(5)6-7-15(19)20/h11-14H,6-10H2,1-5H3,(H,19,20)(H2,17,18,21)
InChIKeyJSVJEAZISBSQAR-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.10
Rot. Bonds10

About 4-methyl-6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]hexanoic acid

4-methyl-6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]hexanoic acid (PubChem CID 102907233) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is 4-methyl-6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]hexanoic acid
PubChem CID102907233
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name4-methyl-6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]hexanoic acid
SMILESCC(CCNC(=O)NCC(C(C)C)C(C)C)CCC(=O)O
InChIInChI=1S/C16H32N2O3/c1-11(2)14(12(3)4)10-18-16(21)17-9-8-13(5)6-7-15(19)20/h11-14H,6-10H2,1-5H3,(H,19,20)(H2,17,18,21)
InChIKeyJSVJEAZISBSQAR-UHFFFAOYSA-N
XLogP3.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-5-[[3-(methylamino)-3-oxopropyl]carbamoylamino]pentanoic acid
CID 82014412
4-methyl-6-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]hexanoic acid
CID 79361337
6-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylhexanoic acid
CID 104903554
6-(3-cyclopentylpropylcarbamoylamino)-4-methylhexanoic acid
CID 106005327
6-[(3,5-dimethylcyclohexyl)carbamoylamino]-4-methylhexanoic acid
CID 64733713
4-methyl-6-[(2-methylcyclopentyl)methylcarbamoylamino]hexanoic acid
CID 107419995
3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid
CID 122011161
6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]-6-oxohexanoic acid
CID 102906601
5-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoic acid
CID 82689190
4-methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 106431579
6-[(2-amino-2-methylbutanoyl)amino]-4-methylhexanoic acid
CID 79812135
4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid
CID 83145581

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]hexanoic acid?
The IUPAC name of 4-methyl-6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]hexanoic acid (CID 102907233) is 4-methyl-6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 4-methyl-6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 4-methyl-6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]hexanoic acid is CC(CCNC(=O)NCC(C(C)C)C(C)C)CCC(=O)O.
What is the InChIKey of 4-methyl-6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]hexanoic acid?
The InChIKey is JSVJEAZISBSQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-11(2)14(12(3)4)10-18-16(21)17-9-8-13(5)6-7-15(19)20/h11-14H,6-10H2,1-5H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-methyl-6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]hexanoic acid?
4-methyl-6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]hexanoic acid has a molecular weight of 300.44 g/mol, XLogP of 3.10, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 102907233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).