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

C26H28N2O4 — CID 90371387

IUPACmethyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
SMILESCOC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1
InChIInChI=1S/C26H28N2O4/c1-32-26(31)24(16-10-18-5-3-2-4-6-18)28-25(30)21-12-15-23(27)20(17-21)11-7-19-8-13-22(29)14-9-19/h2-6,8-9,12-15,17,24,29H,7,10-11,16,27H2,1H3,(H,28,30)/t24-/m0/s1
InChIKeyISMOSQOFVIPKLT-DEOSSOPVSA-N
MW432.52 g/mol
LogP3.66
Rot. Bonds9

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

methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate (PubChem CID 90371387) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
PubChem CID90371387
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Namemethyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
SMILESCOC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1
InChIInChI=1S/C26H28N2O4/c1-32-26(31)24(16-10-18-5-3-2-4-6-18)28-25(30)21-12-15-23(27)20(17-21)11-7-19-8-13-22(29)14-9-19/h2-6,8-9,12-15,17,24,29H,7,10-11,16,27H2,1H3,(H,28,30)/t24-/m0/s1
InChIKeyISMOSQOFVIPKLT-DEOSSOPVSA-N
XLogP3.66
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 123967817
2-[[4-amino-3-[2-(4-methoxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
CID 123668434
tert-butyl (2S)-2-[[4-amino-3-[(4-hydroxyphenoxy)methyl]benzoyl]amino]-4-phenylbutanoate
CID 90371448
2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
CID 123250710
(2S)-2-[[3-amino-5-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
CID 90371442
methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate
CID 71817809
tert-butyl (2S)-2-[[4-amino-3-(2-phenylethoxy)benzoyl]amino]-4-phenylbutanoate
CID 90371499
tert-butyl (2S)-2-[[3-[(4-hydroxyphenoxy)methyl]-4-nitrobenzoyl]amino]-4-phenylbutanoate
CID 90371419
methyl (2R)-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-5-phenylpentanoate
CID 145400125
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethoxy]-4-nitrobenzoyl]amino]-4-phenylbutanoate
CID 90371445
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate (CID 90371387) is methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate is COC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1.
What is the InChIKey of methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
The InChIKey is ISMOSQOFVIPKLT-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-32-26(31)24(16-10-18-5-3-2-4-6-18)28-25(30)21-12-15-23(27)20(17-21)11-7-19-8-13-22(29)14-9-19/h2-6,8-9,12-15,17,24,29H,7,10-11,16,27H2,1H3,(H,28,30)/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate has a molecular weight of 432.52 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 90371387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).