2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid

C20H22N2O6 — CID 23290973

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)OCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C20H22N2O6/c1-20(2,3)28-19(26)22-16-10-9-14(11-15(16)17(23)24)21-18(25)27-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)
InChIKeyWBNFHOPHWVXRCU-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.48
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid (PubChem CID 23290973) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
PubChem CID23290973
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)OCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C20H22N2O6/c1-20(2,3)28-19(26)22-16-10-9-14(11-15(16)17(23)24)21-18(25)27-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)
InChIKeyWBNFHOPHWVXRCU-UHFFFAOYSA-N
XLogP4.48
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-oxobutyl)phenyl]carbamate
CID 23291005
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515356
benzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate
CID 14304942
2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 10377562
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
benzyl N-[3-(methylamino)phenyl]carbamate;benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 160548056
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
tert-butyl N-(2-hydroxy-4-phenylmethoxyphenyl)carbamate
CID 58020516

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid (CID 23290973) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid is CC(C)(C)OC(=O)Nc1ccc(NC(=O)OCc2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid?
The InChIKey is WBNFHOPHWVXRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-20(2,3)28-19(26)22-16-10-9-14(11-15(16)17(23)24)21-18(25)27-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,21,25)(H,22,26)(H,23,24).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid has a molecular weight of 386.40 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 23290973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).