methyl 3-[(2-ethyl-2-methyloctanoyl)amino]propanoate

C15H29NO3 — CID 135208354

IUPACmethyl 3-[(2-ethyl-2-methyloctanoyl)amino]propanoate
SMILESCCCCCCC(C)(CC)C(=O)NCCC(=O)OC
InChIInChI=1S/C15H29NO3/c1-5-7-8-9-11-15(3,6-2)14(18)16-12-10-13(17)19-4/h5-12H2,1-4H3,(H,16,18)
InChIKeyNFBIQJUZCSNRLU-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.05
Rot. Bonds10

About methyl 3-[(2-ethyl-2-methyloctanoyl)amino]propanoate

methyl 3-[(2-ethyl-2-methyloctanoyl)amino]propanoate (PubChem CID 135208354) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is methyl 3-[(2-ethyl-2-methyloctanoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-ethyl-2-methyloctanoyl)amino]propanoate
PubChem CID135208354
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Namemethyl 3-[(2-ethyl-2-methyloctanoyl)amino]propanoate
SMILESCCCCCCC(C)(CC)C(=O)NCCC(=O)OC
InChIInChI=1S/C15H29NO3/c1-5-7-8-9-11-15(3,6-2)14(18)16-12-10-13(17)19-4/h5-12H2,1-4H3,(H,16,18)
InChIKeyNFBIQJUZCSNRLU-UHFFFAOYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-(3-methoxypropyl)-2-methyloctanamide
CID 134590765
2-ethyl-N-hydroxy-2-methylpentadecanamide
CID 138558679
methyl 5,5-dimethylundecanoate
CID 138647692
N-(2-acetamidoethyl)-2-butyl-2-methyloctanamide
CID 166929446
potassium;hydride;methyl 3-(dodecanoylamino)propanoate
CID 174895394
methyl 3-[(3-amino-2,2-dimethylpropanoyl)amino]propanoate
CID 81489476
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
methyl 4-(2-methylpentan-2-ylamino)butanoate
CID 115630932
2-butyl-N-(2,2-dimethylpropyl)-2-methylnonanamide
CID 129033928

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-ethyl-2-methyloctanoyl)amino]propanoate?
The IUPAC name of methyl 3-[(2-ethyl-2-methyloctanoyl)amino]propanoate (CID 135208354) is methyl 3-[(2-ethyl-2-methyloctanoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-ethyl-2-methyloctanoyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-ethyl-2-methyloctanoyl)amino]propanoate is CCCCCCC(C)(CC)C(=O)NCCC(=O)OC.
What is the InChIKey of methyl 3-[(2-ethyl-2-methyloctanoyl)amino]propanoate?
The InChIKey is NFBIQJUZCSNRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-5-7-8-9-11-15(3,6-2)14(18)16-12-10-13(17)19-4/h5-12H2,1-4H3,(H,16,18).
What are the key properties of methyl 3-[(2-ethyl-2-methyloctanoyl)amino]propanoate?
methyl 3-[(2-ethyl-2-methyloctanoyl)amino]propanoate has a molecular weight of 271.40 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-ethyl-2-methyloctanoyl)amino]propanoate is sourced from PubChem (CID 135208354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).