3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid

C15H30N2O3 — CID 61479062

IUPAC3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
SMILESCCCCCCC(C)NC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C15H30N2O3/c1-5-7-8-9-10-12(4)16-15(20)17-13(14(18)19)11(3)6-2/h11-13H,5-10H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyFTAASFWYCTVLND-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.14
Rot. Bonds10

About 3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid

3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid (PubChem CID 61479062) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
PubChem CID61479062
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
SMILESCCCCCCC(C)NC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C15H30N2O3/c1-5-7-8-9-10-12(4)16-15(20)17-13(14(18)19)11(3)6-2/h11-13H,5-10H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyFTAASFWYCTVLND-UHFFFAOYSA-N
XLogP3.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
CID 61479063
3-methyl-2-(pentan-2-ylcarbamoylamino)pentanoic acid
CID 61183090
2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 54955613
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
2-(heptylcarbamoylamino)-3-methylpentanoic acid
CID 3390588
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
1-ethyl-3-[(2S)-octan-2-yl]urea
CID 94866604

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid?
The IUPAC name of 3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid (CID 61479062) is 3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for 3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid is CCCCCCC(C)NC(=O)NC(C(=O)O)C(C)CC.
What is the InChIKey of 3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid?
The InChIKey is FTAASFWYCTVLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-5-7-8-9-10-12(4)16-15(20)17-13(14(18)19)11(3)6-2/h11-13H,5-10H2,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid?
3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid has a molecular weight of 286.42 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 61479062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).