3-[4-[4-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid

C25H32N2O6 — CID 59751096

IUPAC3-[4-[4-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid
SMILESCN(C)C(=O)[C@H](Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32N2O6/c1-25(2,3)33-24(31)26-21(23(30)27(4)5)16-18-8-13-20(14-9-18)32-19-11-6-17(7-12-19)10-15-22(28)29/h6-9,11-14,21H,10,15-16H2,1-5H3,(H,26,31)(H,28,29)/t21-/m0/s1
InChIKeyUGOHAJPWGYDKPC-NRFANRHFSA-N
MW456.54 g/mol
LogP4.02
Rot. Bonds9

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

3-[4-[4-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid (PubChem CID 59751096) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid
PubChem CID59751096
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name3-[4-[4-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid
SMILESCN(C)C(=O)[C@H](Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32N2O6/c1-25(2,3)33-24(31)26-21(23(30)27(4)5)16-18-8-13-20(14-9-18)32-19-11-6-17(7-12-19)10-15-22(28)29/h6-9,11-14,21H,10,15-16H2,1-5H3,(H,26,31)(H,28,29)/t21-/m0/s1
InChIKeyUGOHAJPWGYDKPC-NRFANRHFSA-N
XLogP4.02
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid
CID 69205989
3-[2-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid
CID 69129073
tert-butyl N-[3-[4-[4-(3-amino-3-oxopropyl)phenyl]phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
CID 69108648
tert-butyl N-[1-(dimethylamino)-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]phenyl]-1-oxopropan-2-yl]carbamate
CID 72551664
tert-butyl N-[1-(dimethylamino)-1-oxo-3-[4-[4-[3-oxo-3-(phenoxyamino)propyl]phenyl]phenyl]propan-2-yl]carbamate
CID 72551666
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-propylphenoxy)phenyl]propanoic acid
CID 143389901
(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
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
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 154815308
methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate
CID 59751132

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid (CID 59751096) is 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid is CN(C)C(=O)[C@H](Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid?
The InChIKey is UGOHAJPWGYDKPC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-25(2,3)33-24(31)26-21(23(30)27(4)5)16-18-8-13-20(14-9-18)32-19-11-6-17(7-12-19)10-15-22(28)29/h6-9,11-14,21H,10,15-16H2,1-5H3,(H,26,31)(H,28,29)/t21-/m0/s1.
What are the key properties of 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid?
3-[4-[4-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid has a molecular weight of 456.54 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 59751096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).