pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate

C29H49NO3 — CID 91710762

IUPACpentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate
SMILESCCCCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C29H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33-29(32)27(23-24(2)3)30-28(31)26-20-18-25(4)19-21-26/h18-21,24,27H,5-17,22-23H2,1-4H3,(H,30,31)
InChIKeyNCGABMPXOJAKAL-UHFFFAOYSA-N
MW459.72 g/mol
LogP7.77
Rot. Bonds19

About pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate

pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate (PubChem CID 91710762) has the molecular formula C29H49NO3 and a molecular weight of 459.72 g/mol. Its IUPAC name is pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate.

Molecular Properties

Compound Namepentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate
PubChem CID91710762
Molecular FormulaC29H49NO3
Molecular Weight459.72 g/mol
Exact Mass459.37
IUPAC Namepentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate
SMILESCCCCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C29H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33-29(32)27(23-24(2)3)30-28(31)26-20-18-25(4)19-21-26/h18-21,24,27H,5-17,22-23H2,1-4H3,(H,30,31)
InChIKeyNCGABMPXOJAKAL-UHFFFAOYSA-N
XLogP7.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.72
LogP ≤ 57.77
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

ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate
CID 54314301
heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate
CID 91717559
heptyl 2-(furan-2-carbonylamino)-4-methylpentanoate
CID 91727365
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899
decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
4-methyl-N-(2-oxodecan-3-yl)benzamide
CID 174640324
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 55355112
ethyl 2-[(4-methylbenzoyl)amino]-4,4-diphenylbutanoate
CID 175573876

Frequently Asked Questions

What is the IUPAC name of pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate?
The IUPAC name of pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate (CID 91710762) is pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate.
What is the SMILES notation for pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate?
The canonical SMILES for pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate is CCCCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)c1ccc(C)cc1.
What is the InChIKey of pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate?
The InChIKey is NCGABMPXOJAKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33-29(32)27(23-24(2)3)30-28(31)26-20-18-25(4)19-21-26/h18-21,24,27H,5-17,22-23H2,1-4H3,(H,30,31).
What are the key properties of pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate?
pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate has a molecular weight of 459.72 g/mol, XLogP of 7.77, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate is sourced from PubChem (CID 91710762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).