2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-5-(propan-2-ylcarbamoylamino)benzoic acid

C22H27N3O6 — CID 69143692

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-5-(propan-2-ylcarbamoylamino)benzoic acid
SMILESCC(C)NC(=O)Nc1ccc(Oc2ccc(NC(=O)OC(C)(C)C)cc2)c(C(=O)O)c1
InChIInChI=1S/C22H27N3O6/c1-13(2)23-20(28)24-15-8-11-18(17(12-15)19(26)27)30-16-9-6-14(7-10-16)25-21(29)31-22(3,4)5/h6-13H,1-5H3,(H,25,29)(H,26,27)(H2,23,24,28)
InChIKeyMHVLEAMSUGXFRC-UHFFFAOYSA-N
MW429.47 g/mol
LogP5.05
Rot. Bonds6

About 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-5-(propan-2-ylcarbamoylamino)benzoic acid

2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-5-(propan-2-ylcarbamoylamino)benzoic acid (PubChem CID 69143692) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-5-(propan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-5-(propan-2-ylcarbamoylamino)benzoic acid
PubChem CID69143692
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-5-(propan-2-ylcarbamoylamino)benzoic acid
SMILESCC(C)NC(=O)Nc1ccc(Oc2ccc(NC(=O)OC(C)(C)C)cc2)c(C(=O)O)c1
InChIInChI=1S/C22H27N3O6/c1-13(2)23-20(28)24-15-8-11-18(17(12-15)19(26)27)30-16-9-6-14(7-10-16)25-21(29)31-22(3,4)5/h6-13H,1-5H3,(H,25,29)(H,26,27)(H2,23,24,28)
InChIKeyMHVLEAMSUGXFRC-UHFFFAOYSA-N
XLogP5.05
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid
CID 22341898
2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 10377562
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxybenzoic acid
CID 90152282
5-chloro-2-[4-(2-methylpropanoylamino)phenoxy]benzoic acid
CID 20648118
1-(4-methoxyphenyl)-3-propan-2-ylurea
CID 4616042
tert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate
CID 67040083
tert-butyl N-[4-(4-propan-2-yloxyanilino)phenyl]carbamate
CID 112987837
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
tert-butyl N-[4-(bromomethoxy)phenyl]carbamate
CID 142798016
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
CID 86597246
2-butoxy-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoic acid
CID 164741002

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-5-(propan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-5-(propan-2-ylcarbamoylamino)benzoic acid (CID 69143692) is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-5-(propan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-5-(propan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-5-(propan-2-ylcarbamoylamino)benzoic acid is CC(C)NC(=O)Nc1ccc(Oc2ccc(NC(=O)OC(C)(C)C)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-5-(propan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is MHVLEAMSUGXFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-13(2)23-20(28)24-15-8-11-18(17(12-15)19(26)27)30-16-9-6-14(7-10-16)25-21(29)31-22(3,4)5/h6-13H,1-5H3,(H,25,29)(H,26,27)(H2,23,24,28).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-5-(propan-2-ylcarbamoylamino)benzoic acid?
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-5-(propan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 429.47 g/mol, XLogP of 5.05, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-5-(propan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 69143692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).