2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

C14H19NO6 — CID 45356710

IUPAC2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCOc1cc(OC)c(C(=O)O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO6/c1-14(2,3)21-13(18)15-9-6-8(12(16)17)10(19-4)7-11(9)20-5/h6-7H,1-5H3,(H,15,18)(H,16,17)
InChIKeyBPGFLVCLNXDUQV-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.75
Rot. Bonds4

About 2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (PubChem CID 45356710) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
PubChem CID45356710
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCOc1cc(OC)c(C(=O)O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO6/c1-14(2,3)21-13(18)15-9-6-8(12(16)17)10(19-4)7-11(9)20-5/h6-7H,1-5H3,(H,15,18)(H,16,17)
InChIKeyBPGFLVCLNXDUQV-UHFFFAOYSA-N
XLogP2.75
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid
CID 160872477
2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 127019234
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
methyl N-(2,4,5-trimethoxyphenyl)carbamate
CID 115190416
tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
CID 144536105
2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117451386
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
tert-butyl N-[5-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 117236640
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230
2-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylpyridine-3-carboxylic acid
CID 174848099
2-amino-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117477516
tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate
CID 117236540

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The IUPAC name of 2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (CID 45356710) is 2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.
What is the SMILES notation for 2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The canonical SMILES for 2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is COc1cc(OC)c(C(=O)O)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of 2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The InChIKey is BPGFLVCLNXDUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-14(2,3)21-13(18)15-9-6-8(12(16)17)10(19-4)7-11(9)20-5/h6-7H,1-5H3,(H,15,18)(H,16,17).
What are the key properties of 2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid has a molecular weight of 297.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is sourced from PubChem (CID 45356710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).