3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid

C14H28N2O3 — CID 113364264

IUPAC3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid
SMILESCCCCC(CCC)NC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C14H28N2O3/c1-5-7-9-11(8-6-2)15-14(19)16-12(10(3)4)13(17)18/h10-12H,5-9H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyXKYYLBMGNHXCDD-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.75
Rot. Bonds9

About 3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid

3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid (PubChem CID 113364264) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid
PubChem CID113364264
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid
SMILESCCCCC(CCC)NC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C14H28N2O3/c1-5-7-9-11(8-6-2)15-14(19)16-12(10(3)4)13(17)18/h10-12H,5-9H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyXKYYLBMGNHXCDD-UHFFFAOYSA-N
XLogP2.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid
CID 62117292
(2R)-2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid
CID 79010118
3-(octan-4-ylcarbamoylamino)pentanoic acid
CID 106020637
2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid
CID 106021991
(2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid
CID 61173844
3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid
CID 106021463
2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
CID 106346582
(2S)-2-amino-N-octan-4-ylpropanamide;hydrochloride
CID 119342416
3-(octan-4-ylcarbamoylamino)propanoic acid
CID 106020663
(2R)-2-amino-N-octan-4-ylpentanamide
CID 103797903
3-methyl-2-(2-methylpentanoylamino)butanoic acid
CID 43209765
3-cyclopropyl-3-(octan-4-ylcarbamoylamino)propanoic acid
CID 106020595

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid (CID 113364264) is 3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid is CCCCC(CCC)NC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid?
The InChIKey is XKYYLBMGNHXCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-5-7-9-11(8-6-2)15-14(19)16-12(10(3)4)13(17)18/h10-12H,5-9H2,1-4H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid?
3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid has a molecular weight of 272.39 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(octan-4-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 113364264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).