3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

C23H27NO6 — CID 20674470

IUPAC3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)OC(=O)Cc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C23H27NO6/c1-23(2,3)30-20(25)14-17-11-9-16(10-12-17)13-19(21(26)27)24-22(28)29-15-18-7-5-4-6-8-18/h4-12,19H,13-15H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyUNKCQZLODXOQGS-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.49
Rot. Bonds8

About 3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 20674470) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID20674470
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)OC(=O)Cc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C23H27NO6/c1-23(2,3)30-20(25)14-17-11-9-16(10-12-17)13-19(21(26)27)24-22(28)29-15-18-7-5-4-6-8-18/h4-12,19H,13-15H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyUNKCQZLODXOQGS-UHFFFAOYSA-N
XLogP3.49
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54362384
benzyl (2S)-3-[4-(2-methoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560603
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2R)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59963898
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoic acid
CID 70038207
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 57194573
3-(4-carbamoylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309263

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 20674470) is 3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is CC(C)(C)OC(=O)Cc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is UNKCQZLODXOQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-23(2,3)30-20(25)14-17-11-9-16(10-12-17)13-19(21(26)27)24-22(28)29-15-18-7-5-4-6-8-18/h4-12,19H,13-15H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of 3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 413.47 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 20674470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).