tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate

C22H25NO5 — CID 57194573

IUPACtert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(C=O)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO5/c1-22(2,3)28-20(25)19(13-16-9-11-17(14-24)12-10-16)23-21(26)27-15-18-7-5-4-6-8-18/h4-12,14,19H,13,15H2,1-3H3,(H,23,26)
InChIKeyZWVZLXPQIWIJEY-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.68
Rot. Bonds7

About tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 57194573) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID57194573
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Nametert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(C=O)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO5/c1-22(2,3)28-20(25)19(13-16-9-11-17(14-24)12-10-16)23-21(26)27-15-18-7-5-4-6-8-18/h4-12,14,19H,13,15H2,1-3H3,(H,23,26)
InChIKeyZWVZLXPQIWIJEY-UHFFFAOYSA-N
XLogP3.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl 3-(6-ethenyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 70313085
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 102009999
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54362384
3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 20674470
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
CID 150767368
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
tert-butyl (E,2S)-5-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 11189223

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 57194573) is tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)C(Cc1ccc(C=O)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is ZWVZLXPQIWIJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-22(2,3)28-20(25)19(13-16-9-11-17(14-24)12-10-16)23-21(26)27-15-18-7-5-4-6-8-18/h4-12,14,19H,13,15H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 383.44 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 57194573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).