2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate

C23H30N2O4 — CID 101384332

IUPAC2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate
SMILESCC(C)COC(=O)c1cc(Cc2ccc(N)c(C(=O)OCC(C)C)c2)ccc1N
InChIInChI=1S/C23H30N2O4/c1-14(2)12-28-22(26)18-10-16(5-7-20(18)24)9-17-6-8-21(25)19(11-17)23(27)29-13-15(3)4/h5-8,10-11,14-15H,9,12-13,24-25H2,1-4H3
InChIKeyXOPKXWVFWCQDJS-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.07
Rot. Bonds8

About 2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate

2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate (PubChem CID 101384332) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate
PubChem CID101384332
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate
SMILESCC(C)COC(=O)c1cc(Cc2ccc(N)c(C(=O)OCC(C)C)c2)ccc1N
InChIInChI=1S/C23H30N2O4/c1-14(2)12-28-22(26)18-10-16(5-7-20(18)24)9-17-6-8-21(25)19(11-17)23(27)29-13-15(3)4/h5-8,10-11,14-15H,9,12-13,24-25H2,1-4H3
InChIKeyXOPKXWVFWCQDJS-UHFFFAOYSA-N
XLogP4.07
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate
CID 101384340
2-methylpropyl 2-amino-4-bromobenzoate
CID 61277458
bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502142
bis(2-methylpropyl) 4-butylbenzene-1,2-dicarboxylate
CID 23502202
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
ethyl 2-amino-5-(ethoxymethyl)benzoate
CID 79071040
(2-hydroxy-3-methylbutyl) 2-amino-5-fluorobenzoate
CID 114249945
2-amino-5-benzylbenzoic acid
CID 23538086
tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate
CID 123503031
2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid
CID 928521
methyl 2-amino-5-(pyridin-3-ylmethyl)benzoate
CID 19381132
2-methylpropyl 2-benzoylbenzoate
CID 142743650

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate?
The IUPAC name of 2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate (CID 101384332) is 2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate.
What is the SMILES notation for 2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate?
The canonical SMILES for 2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate is CC(C)COC(=O)c1cc(Cc2ccc(N)c(C(=O)OCC(C)C)c2)ccc1N.
What is the InChIKey of 2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate?
The InChIKey is XOPKXWVFWCQDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-14(2)12-28-22(26)18-10-16(5-7-20(18)24)9-17-6-8-21(25)19(11-17)23(27)29-13-15(3)4/h5-8,10-11,14-15H,9,12-13,24-25H2,1-4H3.
What are the key properties of 2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate?
2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate has a molecular weight of 398.50 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate is sourced from PubChem (CID 101384332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).