propan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate

C28H32N2O4 — CID 90371395

IUPACpropan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
SMILESCC(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1
InChIInChI=1S/C28H32N2O4/c1-19(2)34-28(33)26(17-11-20-6-4-3-5-7-20)30-27(32)23-13-16-25(29)22(18-23)12-8-21-9-14-24(31)15-10-21/h3-7,9-10,13-16,18-19,26,31H,8,11-12,17,29H2,1-2H3,(H,30,32)/t26-/m0/s1
InChIKeyNEHOCZPCKSARQT-SANMLTNESA-N
MW460.57 g/mol
LogP4.44
Rot. Bonds10

About propan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate

propan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate (PubChem CID 90371395) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
PubChem CID90371395
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Namepropan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
SMILESCC(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1
InChIInChI=1S/C28H32N2O4/c1-19(2)34-28(33)26(17-11-20-6-4-3-5-7-20)30-27(32)23-13-16-25(29)22(18-23)12-8-21-9-14-24(31)15-10-21/h3-7,9-10,13-16,18-19,26,31H,8,11-12,17,29H2,1-2H3,(H,30,32)/t26-/m0/s1
InChIKeyNEHOCZPCKSARQT-SANMLTNESA-N
XLogP4.44
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
The IUPAC name of propan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate (CID 90371395) is propan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate is CC(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1.
What is the InChIKey of propan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
The InChIKey is NEHOCZPCKSARQT-SANMLTNESA-N. The full InChI is InChI=1S/C28H32N2O4/c1-19(2)34-28(33)26(17-11-20-6-4-3-5-7-20)30-27(32)23-13-16-25(29)22(18-23)12-8-21-9-14-24(31)15-10-21/h3-7,9-10,13-16,18-19,26,31H,8,11-12,17,29H2,1-2H3,(H,30,32)/t26-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
propan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate has a molecular weight of 460.57 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 90371395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).