4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid

C23H29NO7 — CID 174204714

IUPAC4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid
SMILESCOc1cc(OCC(Cc2ccccc2)NC(=O)OC(C)(C)C)c(C(=O)O)cc1OC
InChIInChI=1S/C23H29NO7/c1-23(2,3)31-22(27)24-16(11-15-9-7-6-8-10-15)14-30-18-13-20(29-5)19(28-4)12-17(18)21(25)26/h6-10,12-13,16H,11,14H2,1-5H3,(H,24,27)(H,25,26)
InChIKeyRPUBDDYXIFPXLL-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.92
Rot. Bonds9

About 4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid

4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid (PubChem CID 174204714) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid
PubChem CID174204714
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Name4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid
SMILESCOc1cc(OCC(Cc2ccccc2)NC(=O)OC(C)(C)C)c(C(=O)O)cc1OC
InChIInChI=1S/C23H29NO7/c1-23(2,3)31-22(27)24-16(11-15-9-7-6-8-10-15)14-30-18-13-20(29-5)19(28-4)12-17(18)21(25)26/h6-10,12-13,16H,11,14H2,1-5H3,(H,24,27)(H,25,26)
InChIKeyRPUBDDYXIFPXLL-UHFFFAOYSA-N
XLogP3.92
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid
CID 175481419
8-methyl-6-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]quinoline-5-carboxylic acid
CID 174173089
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
tert-butyl N-(5-amino-5-oxo-1-phenylpentan-2-yl)carbamate
CID 175023120
tert-butyl N-(1,6-diphenylhexan-2-yl)carbamate
CID 57094161
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid (CID 174204714) is 4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid is COc1cc(OCC(Cc2ccccc2)NC(=O)OC(C)(C)C)c(C(=O)O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid?
The InChIKey is RPUBDDYXIFPXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO7/c1-23(2,3)31-22(27)24-16(11-15-9-7-6-8-10-15)14-30-18-13-20(29-5)19(28-4)12-17(18)21(25)26/h6-10,12-13,16H,11,14H2,1-5H3,(H,24,27)(H,25,26).
What are the key properties of 4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid?
4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid has a molecular weight of 431.49 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid is sourced from PubChem (CID 174204714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).