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

C28H32N2O5 — CID 90371448

IUPACtert-butyl (2S)-2-[[4-amino-3-[(4-hydroxyphenoxy)methyl]benzoyl]amino]-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(COc2ccc(O)cc2)c1
InChIInChI=1S/C28H32N2O5/c1-28(2,3)35-27(33)25(16-9-19-7-5-4-6-8-19)30-26(32)20-10-15-24(29)21(17-20)18-34-23-13-11-22(31)12-14-23/h4-8,10-15,17,25,31H,9,16,18,29H2,1-3H3,(H,30,32)/t25-/m0/s1
InChIKeyJKHZORJVGAWVMY-VWLOTQADSA-N
MW476.57 g/mol
LogP4.63
Rot. Bonds9

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

tert-butyl (2S)-2-[[4-amino-3-[(4-hydroxyphenoxy)methyl]benzoyl]amino]-4-phenylbutanoate (PubChem CID 90371448) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-amino-3-[(4-hydroxyphenoxy)methyl]benzoyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-amino-3-[(4-hydroxyphenoxy)methyl]benzoyl]amino]-4-phenylbutanoate
PubChem CID90371448
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Nametert-butyl (2S)-2-[[4-amino-3-[(4-hydroxyphenoxy)methyl]benzoyl]amino]-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(COc2ccc(O)cc2)c1
InChIInChI=1S/C28H32N2O5/c1-28(2,3)35-27(33)25(16-9-19-7-5-4-6-8-19)30-26(32)20-10-15-24(29)21(17-20)18-34-23-13-11-22(31)12-14-23/h4-8,10-15,17,25,31H,9,16,18,29H2,1-3H3,(H,30,32)/t25-/m0/s1
InChIKeyJKHZORJVGAWVMY-VWLOTQADSA-N
XLogP4.63
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[4-amino-3-[(4-hydroxyphenoxy)methyl]benzoyl]amino]-4-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate
CID 90371419
tert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate
CID 90371499
methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 90371387
propan-2-yl 2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 123967817
tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate
CID 90371445
2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
CID 123668434
tert-butyl (2S)-2-[[3-[3-(4-hydroxyphenyl)prop-1-enyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate
CID 162024782
tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate
CID 138524303
4-methoxy-3-(phenoxymethyl)-N-(4-phenylbutan-2-yl)benzamide
CID 133149991
tert-butyl (2S)-2-[[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70060151
2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]acetic acid
CID 54410327

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-amino-3-[(4-hydroxyphenoxy)methyl]benzoyl]amino]-4-phenylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-amino-3-[(4-hydroxyphenoxy)methyl]benzoyl]amino]-4-phenylbutanoate (CID 90371448) is tert-butyl (2S)-2-[[4-amino-3-[(4-hydroxyphenoxy)methyl]benzoyl]amino]-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-amino-3-[(4-hydroxyphenoxy)methyl]benzoyl]amino]-4-phenylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-amino-3-[(4-hydroxyphenoxy)methyl]benzoyl]amino]-4-phenylbutanoate is CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(COc2ccc(O)cc2)c1.
What is the InChIKey of tert-butyl (2S)-2-[[4-amino-3-[(4-hydroxyphenoxy)methyl]benzoyl]amino]-4-phenylbutanoate?
The InChIKey is JKHZORJVGAWVMY-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-28(2,3)35-27(33)25(16-9-19-7-5-4-6-8-19)30-26(32)20-10-15-24(29)21(17-20)18-34-23-13-11-22(31)12-14-23/h4-8,10-15,17,25,31H,9,16,18,29H2,1-3H3,(H,30,32)/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-amino-3-[(4-hydroxyphenoxy)methyl]benzoyl]amino]-4-phenylbutanoate?
tert-butyl (2S)-2-[[4-amino-3-[(4-hydroxyphenoxy)methyl]benzoyl]amino]-4-phenylbutanoate has a molecular weight of 476.57 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-amino-3-[(4-hydroxyphenoxy)methyl]benzoyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 90371448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).