methyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate

C26H26N2O4 — CID 139721386

IUPACmethyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(/C=C\c2ccc(CN)cc2)cc1O
InChIInChI=1S/C26H26N2O4/c1-32-26(31)23(15-19-5-3-2-4-6-19)28-25(30)22-14-13-20(16-24(22)29)10-7-18-8-11-21(17-27)12-9-18/h2-14,16,23,29H,15,17,27H2,1H3,(H,28,30)/b10-7-/t23-/m0/s1
InChIKeyQMMRGXJEHAFIPP-GNQFWKNRSA-N
MW430.50 g/mol
LogP3.54
Rot. Bonds8

About methyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate (PubChem CID 139721386) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
PubChem CID139721386
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Namemethyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(/C=C\c2ccc(CN)cc2)cc1O
InChIInChI=1S/C26H26N2O4/c1-32-26(31)23(15-19-5-3-2-4-6-19)28-25(30)22-14-13-20(16-24(22)29)10-7-18-8-11-21(17-27)12-9-18/h2-14,16,23,29H,15,17,27H2,1H3,(H,28,30)/b10-7-/t23-/m0/s1
InChIKeyQMMRGXJEHAFIPP-GNQFWKNRSA-N
XLogP3.54
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate
CID 22169076
methyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 59932446
methyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094890
methyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 69207158
2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-(2-phenylethenyl)quinoline-4-carboxylic acid
CID 91389777
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl (2S)-2-[[2-hydroxy-4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxy]benzoyl]amino]-3-phenylpropanoate
CID 139721379
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 59949188
methyl (2R)-2-[(4-bromo-2-phenylbenzoyl)amino]-3-phenylpropanoate
CID 90805913
methyl 2-[[2-hydroxy-4-[methyl-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl]amino]benzoyl]amino]-3-phenylpropanoate
CID 139721321
methyl 2-[[5-(4-aminobutoxy)-3-hydroxynaphthalene-2-carbonyl]amino]-3-phenylpropanoate
CID 22094893
methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate
CID 22094894

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate (CID 139721386) is methyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(/C=C\c2ccc(CN)cc2)cc1O.
What is the InChIKey of methyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The InChIKey is QMMRGXJEHAFIPP-GNQFWKNRSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-32-26(31)23(15-19-5-3-2-4-6-19)28-25(30)22-14-13-20(16-24(22)29)10-7-18-8-11-21(17-27)12-9-18/h2-14,16,23,29H,15,17,27H2,1H3,(H,28,30)/b10-7-/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate has a molecular weight of 430.50 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 139721386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).