tert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate

C29H34N2O4 — CID 90371499

IUPACtert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(OCCc2ccccc2)c1
InChIInChI=1S/C29H34N2O4/c1-29(2,3)35-28(33)25(17-14-21-10-6-4-7-11-21)31-27(32)23-15-16-24(30)26(20-23)34-19-18-22-12-8-5-9-13-22/h4-13,15-16,20,25H,14,17-19,30H2,1-3H3,(H,31,32)/t25-/m0/s1
InChIKeyFVNCHPVZYCGPAI-VWLOTQADSA-N
MW474.60 g/mol
LogP4.96
Rot. Bonds10

About tert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate

tert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate (PubChem CID 90371499) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate
PubChem CID90371499
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Nametert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(OCCc2ccccc2)c1
InChIInChI=1S/C29H34N2O4/c1-29(2,3)35-28(33)25(17-14-21-10-6-4-7-11-21)31-27(32)23-15-16-24(30)26(20-23)34-19-18-22-12-8-5-9-13-22/h4-13,15-16,20,25H,14,17-19,30H2,1-3H3,(H,31,32)/t25-/m0/s1
InChIKeyFVNCHPVZYCGPAI-VWLOTQADSA-N
XLogP4.96
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate
CID 90371445
tert-butyl (2S)-2-[[4-amino-3-[(4-hydroxyphenoxy)methyl]benzoyl]amino]-4-phenylbutanoate
CID 90371448
tert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate
CID 90371419
4-amino-3-phenylmethoxy-N-propan-2-ylbenzamide
CID 82069733
2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]acetic acid
CID 54410327
methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 90371387
tert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate
CID 162024782
3,4-diethoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 798797
propan-2-yl 2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 123967817
(2S)-4-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]pentanoic acid
CID 15172723
2-methylbutan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 118638342
2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
CID 123668434

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate (CID 90371499) is tert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate is CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(OCCc2ccccc2)c1.
What is the InChIKey of tert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate?
The InChIKey is FVNCHPVZYCGPAI-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-29(2,3)35-28(33)25(17-14-21-10-6-4-7-11-21)31-27(32)23-15-16-24(30)26(20-23)34-19-18-22-12-8-5-9-13-22/h4-13,15-16,20,25H,14,17-19,30H2,1-3H3,(H,31,32)/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate?
tert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate has a molecular weight of 474.60 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 90371499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).