4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid

C23H28N2O6 — CID 69205989

IUPAC4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid
SMILESCN(C)C(=O)C(Cc1ccc(Oc2ccc(C(=O)O)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H28N2O6/c1-23(2,3)31-22(29)24-19(20(26)25(4)5)14-15-6-10-17(11-7-15)30-18-12-8-16(9-13-18)21(27)28/h6-13,19H,14H2,1-5H3,(H,24,29)(H,27,28)
InChIKeyMYPRSPPDNYJBFN-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.70
Rot. Bonds7

About 4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid

4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid (PubChem CID 69205989) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid
PubChem CID69205989
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid
SMILESCN(C)C(=O)C(Cc1ccc(Oc2ccc(C(=O)O)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H28N2O6/c1-23(2,3)31-22(29)24-19(20(26)25(4)5)14-15-6-10-17(11-7-15)30-18-12-8-16(9-13-18)21(27)28/h6-13,19H,14H2,1-5H3,(H,24,29)(H,27,28)
InChIKeyMYPRSPPDNYJBFN-UHFFFAOYSA-N
XLogP3.70
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid with MolForge

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Related Compounds

3-[4-[4-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid
CID 59751096
3-[2-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid
CID 69129073
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
tert-butyl N-[1-(dimethylamino)-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 91132317
methyl (2S)-3-[4-(4-benzoylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91615104
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-propylphenoxy)phenyl]propanoic acid
CID 143389901
4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 154815308
tert-butyl N-[3-[4-[4-(3-amino-3-oxopropyl)phenyl]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
CID 69108648
methyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate
CID 69100253

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid?
The IUPAC name of 4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid (CID 69205989) is 4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid.
What is the SMILES notation for 4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid?
The canonical SMILES for 4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid is CN(C)C(=O)C(Cc1ccc(Oc2ccc(C(=O)O)cc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid?
The InChIKey is MYPRSPPDNYJBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-23(2,3)31-22(29)24-19(20(26)25(4)5)14-15-6-10-17(11-7-15)30-18-12-8-16(9-13-18)21(27)28/h6-13,19H,14H2,1-5H3,(H,24,29)(H,27,28).
What are the key properties of 4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid?
4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid has a molecular weight of 428.49 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid is sourced from PubChem (CID 69205989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).