methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate

C15H22N2O3 — CID 20624112

IUPACmethyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate
SMILESCCCC(NC(=O)c1cc(C)c(N)c(C)c1)C(=O)OC
InChIInChI=1S/C15H22N2O3/c1-5-6-12(15(19)20-4)17-14(18)11-7-9(2)13(16)10(3)8-11/h7-8,12H,5-6,16H2,1-4H3,(H,17,18)
InChIKeyHCMOTLFVPLIEJA-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.96
Rot. Bonds5

About methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate

methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate (PubChem CID 20624112) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate
PubChem CID20624112
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate
SMILESCCCC(NC(=O)c1cc(C)c(N)c(C)c1)C(=O)OC
InChIInChI=1S/C15H22N2O3/c1-5-6-12(15(19)20-4)17-14(18)11-7-9(2)13(16)10(3)8-11/h7-8,12H,5-6,16H2,1-4H3,(H,17,18)
InChIKeyHCMOTLFVPLIEJA-UHFFFAOYSA-N
XLogP1.96
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate
CID 59948534
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate
CID 20624102
methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
CID 59949684
methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate
CID 20624229
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-phenylpropanoate
CID 20624106
methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylpentanoate
CID 90694166
methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate
CID 20624200
methyl (2S)-2-[(4-amino-3-methoxybenzoyl)amino]pentanoate
CID 59948374
(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]pentanoic acid
CID 107564962
methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate
CID 59948600
methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102
dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate
CID 10591918

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate?
The IUPAC name of methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate (CID 20624112) is methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate.
What is the SMILES notation for methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate?
The canonical SMILES for methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate is CCCC(NC(=O)c1cc(C)c(N)c(C)c1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate?
The InChIKey is HCMOTLFVPLIEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-6-12(15(19)20-4)17-14(18)11-7-9(2)13(16)10(3)8-11/h7-8,12H,5-6,16H2,1-4H3,(H,17,18).
What are the key properties of methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate?
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate has a molecular weight of 278.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate is sourced from PubChem (CID 20624112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).