2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid

C12H24N2O3 — CID 62117292

IUPAC2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid
SMILESCCCC(CC)NC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H24N2O3/c1-5-7-9(6-2)13-12(17)14-10(8(3)4)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyDONAIHMHSJMLRH-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.97
Rot. Bonds7

About 2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid

2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid (PubChem CID 62117292) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid
PubChem CID62117292
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid
SMILESCCCC(CC)NC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H24N2O3/c1-5-7-9(6-2)13-12(17)14-10(8(3)4)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyDONAIHMHSJMLRH-UHFFFAOYSA-N
XLogP1.97
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid
CID 79010118
3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid
CID 113364264
2-(hexan-3-ylcarbamoylamino)-3-hydroxypropanoic acid
CID 62117859
3-methyl-2-(pentan-2-ylcarbamoylamino)pentanoic acid
CID 61183090
2-(hexan-3-ylcarbamoylamino)pentanedioic acid
CID 62119711
3-methyl-2-(2-methylpentanoylamino)butanoic acid
CID 43209765
2-[(hexan-3-ylcarbamoylamino)methyl]pentanoic acid
CID 65222200
(2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid
CID 107839582
3-methyl-2-(4-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 61198782
3-(octan-4-ylcarbamoylamino)pentanoic acid
CID 106020637
(2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid
CID 104864351
(2S)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoic acid
CID 54959008

Frequently Asked Questions

What is the IUPAC name of 2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid (CID 62117292) is 2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid is CCCC(CC)NC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid?
The InChIKey is DONAIHMHSJMLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-5-7-9(6-2)13-12(17)14-10(8(3)4)11(15)16/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid?
2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 62117292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).