methyl (2S)-2-[[(2S)-2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

C28H34N2O6 — CID 135515232

IUPACmethyl (2S)-2-[[(2S)-2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCCOC(=O)C(/C=N/[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OC)=C(\O)c1ccccc1
InChIInChI=1S/C28H34N2O6/c1-5-36-27(33)22(25(31)21-14-10-7-11-15-21)18-29-23(17-20-12-8-6-9-13-20)26(32)30-24(16-19(2)3)28(34)35-4/h6-15,18-19,23-24,31H,5,16-17H2,1-4H3,(H,30,32)/b25-22-,29-18+/t23-,24-/m0/s1
InChIKeyGYSIFVLWXIMDIM-ZSAVZMKTSA-N
MW494.59 g/mol
LogP3.90
Rot. Bonds12

About methyl (2S)-2-[[(2S)-2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 135515232) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
PubChem CID135515232
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCCOC(=O)C(/C=N/[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OC)=C(\O)c1ccccc1
InChIInChI=1S/C28H34N2O6/c1-5-36-27(33)22(25(31)21-14-10-7-11-15-21)18-29-23(17-20-12-8-6-9-13-20)26(32)30-24(16-19(2)3)28(34)35-4/h6-15,18-19,23-24,31H,5,16-17H2,1-4H3,(H,30,32)/b25-22-,29-18+/t23-,24-/m0/s1
InChIKeyGYSIFVLWXIMDIM-ZSAVZMKTSA-N
XLogP3.90
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 68817854
methyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 148821257
methyl (2S)-2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]-3-phenylpropanoate
CID 101225931
ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate
CID 173301487
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanoate
CID 24756379
methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 159904050
methyl (2S)-2-[[(2R)-2-[[ethyl(phenyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 92525609
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
ethyl (2S)-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 131719396

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 135515232) is methyl (2S)-2-[[(2S)-2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is CCOC(=O)C(/C=N/[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OC)=C(\O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is GYSIFVLWXIMDIM-ZSAVZMKTSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-5-36-27(33)22(25(31)21-14-10-7-11-15-21)18-29-23(17-20-12-8-6-9-13-20)26(32)30-24(16-19(2)3)28(34)35-4/h6-15,18-19,23-24,31H,5,16-17H2,1-4H3,(H,30,32)/b25-22-,29-18+/t23-,24-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 494.59 g/mol, XLogP of 3.90, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 135515232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).