4,4-dimethyl-3-[[2-(pentanoylamino)ethylamino]methyl]pentanoic acid

C15H30N2O3 — CID 154988287

IUPAC4,4-dimethyl-3-[[2-(pentanoylamino)ethylamino]methyl]pentanoic acid
SMILESCCCCC(=O)NCCNCC(CC(=O)O)C(C)(C)C
InChIInChI=1S/C15H30N2O3/c1-5-6-7-13(18)17-9-8-16-11-12(10-14(19)20)15(2,3)4/h12,16H,5-11H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyPCSRTAXWYXKLSV-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.02
Rot. Bonds10

About 4,4-dimethyl-3-[[2-(pentanoylamino)ethylamino]methyl]pentanoic acid

4,4-dimethyl-3-[[2-(pentanoylamino)ethylamino]methyl]pentanoic acid (PubChem CID 154988287) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is 4,4-dimethyl-3-[[2-(pentanoylamino)ethylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-3-[[2-(pentanoylamino)ethylamino]methyl]pentanoic acid
PubChem CID154988287
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name4,4-dimethyl-3-[[2-(pentanoylamino)ethylamino]methyl]pentanoic acid
SMILESCCCCC(=O)NCCNCC(CC(=O)O)C(C)(C)C
InChIInChI=1S/C15H30N2O3/c1-5-6-7-13(18)17-9-8-16-11-12(10-14(19)20)15(2,3)4/h12,16H,5-11H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyPCSRTAXWYXKLSV-UHFFFAOYSA-N
XLogP2.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(propanoylamino)ethyl]pentanamide
CID 108542545
N-[2-[2-(hexanoylamino)ethylamino]ethyl]hexanamide
CID 101386033
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
N-[7-(pentanoylamino)heptyl]pentanamide
CID 4139658
N-[2-(ethylamino)ethyl]dodecanamide
CID 65426365
6-(butylamino)-6-oxohexanoic acid
CID 43529485
N-[2-(3-chloropropanoylamino)ethyl]pentanamide
CID 108573823
N-[2-(2-hydroxypropylamino)ethyl]butanamide
CID 104593451
N-tetradecylpentanamide
CID 87172595
5-[(2-tert-butyl-4,4-dimethylpentyl)amino]-5-oxopentanoic acid
CID 89215888
4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid
CID 107474192
4-(decanoylamino)-3-hydroxybutanoic acid
CID 23163718

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[[2-(pentanoylamino)ethylamino]methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-3-[[2-(pentanoylamino)ethylamino]methyl]pentanoic acid (CID 154988287) is 4,4-dimethyl-3-[[2-(pentanoylamino)ethylamino]methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-3-[[2-(pentanoylamino)ethylamino]methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-3-[[2-(pentanoylamino)ethylamino]methyl]pentanoic acid is CCCCC(=O)NCCNCC(CC(=O)O)C(C)(C)C.
What is the InChIKey of 4,4-dimethyl-3-[[2-(pentanoylamino)ethylamino]methyl]pentanoic acid?
The InChIKey is PCSRTAXWYXKLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-5-6-7-13(18)17-9-8-16-11-12(10-14(19)20)15(2,3)4/h12,16H,5-11H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 4,4-dimethyl-3-[[2-(pentanoylamino)ethylamino]methyl]pentanoic acid?
4,4-dimethyl-3-[[2-(pentanoylamino)ethylamino]methyl]pentanoic acid has a molecular weight of 286.42 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[[2-(pentanoylamino)ethylamino]methyl]pentanoic acid is sourced from PubChem (CID 154988287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).