methyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H18ClN3O4 — CID 154721802

IUPACmethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@](NC(=O)OC(C)(C)C)(c1ccc(Cl)cc1)C(C#N)C#N
InChIInChI=1S/C17H18ClN3O4/c1-16(2,3)25-15(23)21-17(14(22)24-4,12(9-19)10-20)11-5-7-13(18)8-6-11/h5-8,12H,1-4H3,(H,21,23)/t17-/m1/s1
InChIKeyVOOKOQYFCLKUPK-QGZVFWFLSA-N
MW363.80 g/mol
LogP2.90
Rot. Bonds4

About methyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 154721802) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is methyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID154721802
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Namemethyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@](NC(=O)OC(C)(C)C)(c1ccc(Cl)cc1)C(C#N)C#N
InChIInChI=1S/C17H18ClN3O4/c1-16(2,3)25-15(23)21-17(14(22)24-4,12(9-19)10-20)11-5-7-13(18)8-6-11/h5-8,12H,1-4H3,(H,21,23)/t17-/m1/s1
InChIKeyVOOKOQYFCLKUPK-QGZVFWFLSA-N
XLogP2.90
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

2-{[(Tert-butoxy)carbonyl]amino}-2-(4-chlorophenyl)propanoic acid
CID 64146070
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695
2-tert-Butoxycarbonylamino-2-phenyl-pent-4-enoic acid methyl ester
CID 21357700
N-Boc-alpha-methyl-alpha-phenylglycine methyl ester
CID 21357701
(R)-t-butoxycarbonylamino-(4-chloro-phenyl)-acetic Acid Methyl Ester
CID 56930596
Methyl 2-((tert-butoxycarbonyl)amino)-2-(4-chlorophenyl)acetate
CID 67065142
(S)-2-((tert-butoxycarbonyl)amino)-2-(4-chlorophenyl)propanoic acid
CID 167311450
2-(3-Chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 64146664
3-(4-Chloro-3-fluorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118143224
Ethyl 2-cyano-2-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 122473173
tert-butyl (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxoethoxy)propanoate
CID 140875582
Tert-butyl 2-(4-cyano-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 176639315

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 154721802) is methyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@@](NC(=O)OC(C)(C)C)(c1ccc(Cl)cc1)C(C#N)C#N.
What is the InChIKey of methyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is VOOKOQYFCLKUPK-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-16(2,3)25-15(23)21-17(14(22)24-4,12(9-19)10-20)11-5-7-13(18)8-6-11/h5-8,12H,1-4H3,(H,21,23)/t17-/m1/s1.
What are the key properties of methyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 363.80 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-chlorophenyl)-3,3-dicyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 154721802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).