methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate

C24H26N2O6 — CID 57214197

IUPACmethyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCC(=O)OC(C)(C)C)cc1)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C24H26N2O6/c1-24(2,3)32-21(27)15-31-19-11-7-16(8-12-19)13-20(23(29)30-4)26-22(28)18-9-5-17(14-25)6-10-18/h5-12,20H,13,15H2,1-4H3,(H,26,28)/t20-/m0/s1
InChIKeyBOFHCQRGQQBENW-FQEVSTJZSA-N
MW438.48 g/mol
LogP2.79
Rot. Bonds8

About methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate

methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate (PubChem CID 57214197) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
PubChem CID57214197
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Namemethyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCC(=O)OC(C)(C)C)cc1)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C24H26N2O6/c1-24(2,3)32-21(27)15-31-19-11-7-16(8-12-19)13-20(23(29)30-4)26-22(28)18-9-5-17(14-25)6-10-18/h5-12,20H,13,15H2,1-4H3,(H,26,28)/t20-/m0/s1
InChIKeyBOFHCQRGQQBENW-FQEVSTJZSA-N
XLogP2.79
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate with MolForge

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Related Compounds

methyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate
CID 134170556
tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10767914
methyl 2-[(4-cyanobenzoyl)amino]butanoate
CID 113252769
4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769
methyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 118862961
(2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
CID 58572945
2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
CID 19764531
ethane;fermium;3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-(oxomethylamino)propanoic acid
CID 166481792
ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 144758508
(2S)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59910020
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 174441374
methyl 2-[4-[2-[(4-cyanobenzoyl)amino]ethyl]phenoxy]acetate
CID 10315069

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate (CID 57214197) is methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCC(=O)OC(C)(C)C)cc1)NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate?
The InChIKey is BOFHCQRGQQBENW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-24(2,3)32-21(27)15-31-19-11-7-16(8-12-19)13-20(23(29)30-4)26-22(28)18-9-5-17(14-25)6-10-18/h5-12,20H,13,15H2,1-4H3,(H,26,28)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate?
methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate has a molecular weight of 438.48 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate is sourced from PubChem (CID 57214197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).