tert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

C23H38N2O4 — CID 155381078

IUPACtert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCN(CCCC(Cc1cccc(CN)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H38N2O4/c1-22(2,3)28-20(26)19(15-17-10-8-11-18(14-17)16-24)12-9-13-25(7)21(27)29-23(4,5)6/h8,10-11,14,19H,9,12-13,15-16,24H2,1-7H3
InChIKeyRYDMYOIMXBIJPC-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.29
Rot. Bonds8

About tert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

tert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 155381078) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is tert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
PubChem CID155381078
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Nametert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCN(CCCC(Cc1cccc(CN)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H38N2O4/c1-22(2,3)28-20(26)19(15-17-10-8-11-18(14-17)16-24)12-9-13-25(7)21(27)29-23(4,5)6/h8,10-11,14,19H,9,12-13,15-16,24H2,1-7H3
InChIKeyRYDMYOIMXBIJPC-UHFFFAOYSA-N
XLogP4.29
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate 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

[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]phenyl]boronic acid
CID 174097249
2-[[3-(2-fluoro-3-methoxyphenyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 170083563
(2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 25417717
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937
tert-butyl N-methyl-N-(4-methyl-5-oxo-5-phenylpentyl)carbamate
CID 143215309
tert-butyl 3-[(2S)-3-[3-[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]-5-(trifluoromethyl)anilino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 170083357
(2R)-2-[(3-bromophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 25417710
5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid
CID 134523933
tert-butyl N-(4-hydroxypentyl)-N-methylcarbamate
CID 23122203
tert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate
CID 91391747
(2R)-2-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 170082723
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The IUPAC name of tert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 155381078) is tert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.
What is the SMILES notation for tert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The canonical SMILES for tert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is CN(CCCC(Cc1cccc(CN)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The InChIKey is RYDMYOIMXBIJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4/c1-22(2,3)28-20(26)19(15-17-10-8-11-18(14-17)16-24)12-9-13-25(7)21(27)29-23(4,5)6/h8,10-11,14,19H,9,12-13,15-16,24H2,1-7H3.
What are the key properties of tert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
tert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate has a molecular weight of 406.57 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is sourced from PubChem (CID 155381078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).