methyl (2S)-2-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C12H20N2O4 — CID 91978648

IUPACmethyl (2S)-2-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)N(CCC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O4/c1-9(10(15)17-5)14(8-6-7-13)11(16)18-12(2,3)4/h9H,6,8H2,1-5H3/t9-/m0/s1
InChIKeyZDBSLXPGMHAJTE-VIFPVBQESA-N
MW256.30 g/mol
LogP1.70
Rot. Bonds4

About methyl (2S)-2-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

methyl (2S)-2-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 91978648) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl (2S)-2-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID91978648
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Namemethyl (2S)-2-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)N(CCC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O4/c1-9(10(15)17-5)14(8-6-7-13)11(16)18-12(2,3)4/h9H,6,8H2,1-5H3/t9-/m0/s1
InChIKeyZDBSLXPGMHAJTE-VIFPVBQESA-N
XLogP1.70
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916802
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl N-(2-cyanoethyl)-N-[9-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonyl]carbamate
CID 11305814
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]-N-propylcarbamate
CID 89116741
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
CID 141040791
(2S)-2-[2-cyanoethyl(methoxycarbonyl)amino]-3-methylbutanoic acid
CID 11557662
2-[(1-amino-2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethanesulfinate
CID 167202325
tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 14701445
tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 11336791
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 139916813
tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 23299905
tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate
CID 52908331

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 91978648) is methyl (2S)-2-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COC(=O)[C@H](C)N(CCC#N)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is ZDBSLXPGMHAJTE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N2O4/c1-9(10(15)17-5)14(8-6-7-13)11(16)18-12(2,3)4/h9H,6,8H2,1-5H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
methyl (2S)-2-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 256.30 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 91978648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).