methyl 2-methyl-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate

C19H29NO4 — CID 143322644

IUPACmethyl 2-methyl-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate
SMILESCCCC(c1cccc(C(=O)OC)c1C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO4/c1-8-10-16(20(6)18(22)24-19(3,4)5)14-11-9-12-15(13(14)2)17(21)23-7/h9,11-12,16H,8,10H2,1-7H3
InChIKeyTXMSGXJDAWGKFM-UHFFFAOYSA-N
MW335.44 g/mol
LogP4.49
Rot. Bonds5

About methyl 2-methyl-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate

methyl 2-methyl-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate (PubChem CID 143322644) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is methyl 2-methyl-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate
PubChem CID143322644
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Namemethyl 2-methyl-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate
SMILESCCCC(c1cccc(C(=O)OC)c1C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO4/c1-8-10-16(20(6)18(22)24-19(3,4)5)14-11-9-12-15(13(14)2)17(21)23-7/h9,11-12,16H,8,10H2,1-7H3
InChIKeyTXMSGXJDAWGKFM-UHFFFAOYSA-N
XLogP4.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-methyl-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[1-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzoate
CID 70137187
ethyl 3-[3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl]propanoate
CID 171086672
methyl 3-[hexan-2-yl(methyl)amino]-2-methylbenzoate
CID 138547858
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
tert-butyl 2-methyl-3-propanoylbenzoate
CID 67707959
methyl 3-(2-amino-1-nitroso-2-oxoethyl)-2-methylbenzoate
CID 91532538
methyl 3-(2-ethylbutylamino)-2-methylbenzoate
CID 43714418
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055196
tert-butyl N-[1-(3-fluorophenyl)-2-hydroxyethyl]-N-methylcarbamate
CID 116860969
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311
tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015297
methyl 3-methoxy-2-methylbenzoate
CID 12527049

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate?
The IUPAC name of methyl 2-methyl-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate (CID 143322644) is methyl 2-methyl-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate?
The canonical SMILES for methyl 2-methyl-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate is CCCC(c1cccc(C(=O)OC)c1C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-methyl-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate?
The InChIKey is TXMSGXJDAWGKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-8-10-16(20(6)18(22)24-19(3,4)5)14-11-9-12-15(13(14)2)17(21)23-7/h9,11-12,16H,8,10H2,1-7H3.
What are the key properties of methyl 2-methyl-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate?
methyl 2-methyl-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate has a molecular weight of 335.44 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate is sourced from PubChem (CID 143322644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).