2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid

C16H21NO6 — CID 59799802

IUPAC2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
SMILESCOC(=O)c1c(CN(C)C(=O)OC(C)(C)C)cccc1C(=O)O
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17(4)9-10-7-6-8-11(13(18)19)12(10)14(20)22-5/h6-8H,9H2,1-5H3,(H,18,19)
InChIKeyWKKIRXQJBYZGMT-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.54
Rot. Bonds4

About 2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid

2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid (PubChem CID 59799802) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
PubChem CID59799802
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
SMILESCOC(=O)c1c(CN(C)C(=O)OC(C)(C)C)cccc1C(=O)O
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17(4)9-10-7-6-8-11(13(18)19)12(10)14(20)22-5/h6-8H,9H2,1-5H3,(H,18,19)
InChIKeyWKKIRXQJBYZGMT-UHFFFAOYSA-N
XLogP2.54
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid
CID 67230375
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
methyl 3-hydroxy-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-phenylmethoxynaphthalene-2-carboxylate
CID 132503978
methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58018330
methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate
CID 59700598
2-[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoic acid
CID 107242371
2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59404716
2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid
CID 158273995
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxybenzoate
CID 71006903

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?
The IUPAC name of 2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid (CID 59799802) is 2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid is COC(=O)c1c(CN(C)C(=O)OC(C)(C)C)cccc1C(=O)O.
What is the InChIKey of 2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?
The InChIKey is WKKIRXQJBYZGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17(4)9-10-7-6-8-11(13(18)19)12(10)14(20)22-5/h6-8H,9H2,1-5H3,(H,18,19).
What are the key properties of 2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?
2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 59799802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).