methyl (2S)-3-[benzyl-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]amino]-2-methylpropanoate

C19H27N3O3 — CID 94822704

IUPACmethyl (2S)-3-[benzyl-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]amino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN(CC(=O)N(C)C(C)(C)C#N)Cc1ccccc1
InChIInChI=1S/C19H27N3O3/c1-15(18(24)25-5)11-22(12-16-9-7-6-8-10-16)13-17(23)21(4)19(2,3)14-20/h6-10,15H,11-13H2,1-5H3/t15-/m0/s1
InChIKeyDWDDDSGHCNUMRN-HNNXBMFYSA-N
MW345.44 g/mol
LogP2.06
Rot. Bonds8

About methyl (2S)-3-[benzyl-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]amino]-2-methylpropanoate

methyl (2S)-3-[benzyl-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]amino]-2-methylpropanoate (PubChem CID 94822704) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl (2S)-3-[benzyl-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[benzyl-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]amino]-2-methylpropanoate
PubChem CID94822704
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Namemethyl (2S)-3-[benzyl-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]amino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN(CC(=O)N(C)C(C)(C)C#N)Cc1ccccc1
InChIInChI=1S/C19H27N3O3/c1-15(18(24)25-5)11-22(12-16-9-7-6-8-10-16)13-17(23)21(4)19(2,3)14-20/h6-10,15H,11-13H2,1-5H3/t15-/m0/s1
InChIKeyDWDDDSGHCNUMRN-HNNXBMFYSA-N
XLogP2.06
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
CID 60612566
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CID 94819168
methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate
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methyl 2-methyl-3-[methyl(2-phenylethyl)amino]propanoate
CID 62011888
methyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate
CID 51107101
methyl (2R)-3-[benzyl-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]-2-methylpropanoate
CID 94799712
methyl (2R)-2-chloro-3-(dibenzylamino)propanoate
CID 11709488
methyl 2-[(dibenzylamino)methyl]but-3-enoate
CID 10924921
2-(dibenzylamino)-N-methoxy-N-methylacetamide
CID 15314218
N-(2-cyanopropan-2-yl)-N-methyl-2-(2-phenylpropan-2-ylamino)acetamide
CID 51105466
methyl (2S)-3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]-2-methylpropanoate
CID 125496724
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 8575022

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[benzyl-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]amino]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[benzyl-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]amino]-2-methylpropanoate (CID 94822704) is methyl (2S)-3-[benzyl-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[benzyl-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[benzyl-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]amino]-2-methylpropanoate is COC(=O)[C@@H](C)CN(CC(=O)N(C)C(C)(C)C#N)Cc1ccccc1.
What is the InChIKey of methyl (2S)-3-[benzyl-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]amino]-2-methylpropanoate?
The InChIKey is DWDDDSGHCNUMRN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-15(18(24)25-5)11-22(12-16-9-7-6-8-10-16)13-17(23)21(4)19(2,3)14-20/h6-10,15H,11-13H2,1-5H3/t15-/m0/s1.
What are the key properties of methyl (2S)-3-[benzyl-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]amino]-2-methylpropanoate?
methyl (2S)-3-[benzyl-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]amino]-2-methylpropanoate has a molecular weight of 345.44 g/mol, XLogP of 2.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[benzyl-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]amino]-2-methylpropanoate is sourced from PubChem (CID 94822704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).