2-[4-[(2S)-2-(ethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]phenyl]-2-methylpropanoic acid

C23H27NO6 — CID 142022989

IUPAC2-[4-[(2S)-2-(ethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]phenyl]-2-methylpropanoic acid
SMILESCCOC(=O)N[C@@H](Cc1ccc(C(C)(C)C(=O)O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO6/c1-4-29-22(28)24-19(20(25)30-15-17-8-6-5-7-9-17)14-16-10-12-18(13-11-16)23(2,3)21(26)27/h5-13,19H,4,14-15H2,1-3H3,(H,24,28)(H,26,27)/t19-/m0/s1
InChIKeyGBYPETRUVFZWRR-IBGZPJMESA-N
MW413.47 g/mol
LogP3.45
Rot. Bonds9

About 2-[4-[(2S)-2-(ethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]phenyl]-2-methylpropanoic acid

2-[4-[(2S)-2-(ethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]phenyl]-2-methylpropanoic acid (PubChem CID 142022989) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[4-[(2S)-2-(ethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-(ethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]phenyl]-2-methylpropanoic acid
PubChem CID142022989
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name2-[4-[(2S)-2-(ethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]phenyl]-2-methylpropanoic acid
SMILESCCOC(=O)N[C@@H](Cc1ccc(C(C)(C)C(=O)O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO6/c1-4-29-22(28)24-19(20(25)30-15-17-8-6-5-7-9-17)14-16-10-12-18(13-11-16)23(2,3)21(26)27/h5-13,19H,4,14-15H2,1-3H3,(H,24,28)(H,26,27)/t19-/m0/s1
InChIKeyGBYPETRUVFZWRR-IBGZPJMESA-N
XLogP3.45
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl (2S)-3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23378121
benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate
CID 174458411
benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 10743639
benzyl N-[1-(2-ethoxycarbonylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 12802541
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
CID 143293600
benzyl (2S)-3-[4-(2-methoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560603
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-(ethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(2S)-2-(ethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]phenyl]-2-methylpropanoic acid (CID 142022989) is 2-[4-[(2S)-2-(ethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(2S)-2-(ethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(2S)-2-(ethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]phenyl]-2-methylpropanoic acid is CCOC(=O)N[C@@H](Cc1ccc(C(C)(C)C(=O)O)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[4-[(2S)-2-(ethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]phenyl]-2-methylpropanoic acid?
The InChIKey is GBYPETRUVFZWRR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27NO6/c1-4-29-22(28)24-19(20(25)30-15-17-8-6-5-7-9-17)14-16-10-12-18(13-11-16)23(2,3)21(26)27/h5-13,19H,4,14-15H2,1-3H3,(H,24,28)(H,26,27)/t19-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-(ethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]phenyl]-2-methylpropanoic acid?
2-[4-[(2S)-2-(ethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]phenyl]-2-methylpropanoic acid has a molecular weight of 413.47 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-(ethoxycarbonylamino)-3-oxo-3-phenylmethoxypropyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 142022989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).