methyl 3-[2-amino-4-(methylcarbamoyl)anilino]-4,4-dimethylpentanoate

C16H25N3O3 — CID 175140630

IUPACmethyl 3-[2-amino-4-(methylcarbamoyl)anilino]-4,4-dimethylpentanoate
SMILESCNC(=O)c1ccc(NC(CC(=O)OC)C(C)(C)C)c(N)c1
InChIInChI=1S/C16H25N3O3/c1-16(2,3)13(9-14(20)22-5)19-12-7-6-10(8-11(12)17)15(21)18-4/h6-8,13,19H,9,17H2,1-5H3,(H,18,21)
InChIKeyLDGNVQORMDFMAH-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.02
Rot. Bonds5

About methyl 3-[2-amino-4-(methylcarbamoyl)anilino]-4,4-dimethylpentanoate

methyl 3-[2-amino-4-(methylcarbamoyl)anilino]-4,4-dimethylpentanoate (PubChem CID 175140630) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl 3-[2-amino-4-(methylcarbamoyl)anilino]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 3-[2-amino-4-(methylcarbamoyl)anilino]-4,4-dimethylpentanoate
PubChem CID175140630
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Namemethyl 3-[2-amino-4-(methylcarbamoyl)anilino]-4,4-dimethylpentanoate
SMILESCNC(=O)c1ccc(NC(CC(=O)OC)C(C)(C)C)c(N)c1
InChIInChI=1S/C16H25N3O3/c1-16(2,3)13(9-14(20)22-5)19-12-7-6-10(8-11(12)17)15(21)18-4/h6-8,13,19H,9,17H2,1-5H3,(H,18,21)
InChIKeyLDGNVQORMDFMAH-UHFFFAOYSA-N
XLogP2.02
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-4,4-dimethyl-3-[5-(methylcarbamoyl)-2-nitroanilino]pentanoate
CID 156771557
3-amino-4-[(1-methoxy-2-methylpropan-2-yl)amino]-N-methylbenzamide
CID 113470227
3-amino-N-methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzamide
CID 82989269
3-amino-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-N-methylbenzamide
CID 82999869
4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid
CID 175423902
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide
CID 82999428
3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-N-methylbenzamide
CID 107150898
3-amino-4-(2-cyclopropylethylamino)-N-methylbenzamide
CID 83000366
3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide
CID 107231481
3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzamide
CID 83000517
3-amino-N-methyl-4-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide
CID 82988580
3-amino-N-methyl-4-(1-phenylpropan-2-ylamino)benzamide
CID 82991950

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-amino-4-(methylcarbamoyl)anilino]-4,4-dimethylpentanoate?
The IUPAC name of methyl 3-[2-amino-4-(methylcarbamoyl)anilino]-4,4-dimethylpentanoate (CID 175140630) is methyl 3-[2-amino-4-(methylcarbamoyl)anilino]-4,4-dimethylpentanoate.
What is the SMILES notation for methyl 3-[2-amino-4-(methylcarbamoyl)anilino]-4,4-dimethylpentanoate?
The canonical SMILES for methyl 3-[2-amino-4-(methylcarbamoyl)anilino]-4,4-dimethylpentanoate is CNC(=O)c1ccc(NC(CC(=O)OC)C(C)(C)C)c(N)c1.
What is the InChIKey of methyl 3-[2-amino-4-(methylcarbamoyl)anilino]-4,4-dimethylpentanoate?
The InChIKey is LDGNVQORMDFMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-16(2,3)13(9-14(20)22-5)19-12-7-6-10(8-11(12)17)15(21)18-4/h6-8,13,19H,9,17H2,1-5H3,(H,18,21).
What are the key properties of methyl 3-[2-amino-4-(methylcarbamoyl)anilino]-4,4-dimethylpentanoate?
methyl 3-[2-amino-4-(methylcarbamoyl)anilino]-4,4-dimethylpentanoate has a molecular weight of 307.39 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-amino-4-(methylcarbamoyl)anilino]-4,4-dimethylpentanoate is sourced from PubChem (CID 175140630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).