methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoate

C14H20N2O4 — CID 141179557

IUPACmethyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoate
SMILES[2H]CC(C)(C)OC(=O)N(c1ccccn1)[C@@H](C)C(=O)OC
InChIInChI=1S/C14H20N2O4/c1-10(12(17)19-5)16(11-8-6-7-9-15-11)13(18)20-14(2,3)4/h6-10H,1-5H3/t10-/m0/s1/i2D
InChIKeyVCXOYZGITQLTKD-HZQQZBLJSA-N
MW281.33 g/mol
LogP2.38
Rot. Bonds3

About methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoate

methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoate (PubChem CID 141179557) has the molecular formula C14H20N2O4 and a molecular weight of 281.33 g/mol. Its IUPAC name is methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoate
PubChem CID141179557
Molecular FormulaC14H20N2O4
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Namemethyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoate
SMILES[2H]CC(C)(C)OC(=O)N(c1ccccn1)[C@@H](C)C(=O)OC
InChIInChI=1S/C14H20N2O4/c1-10(12(17)19-5)16(11-8-6-7-9-15-11)13(18)20-14(2,3)4/h6-10H,1-5H3/t10-/m0/s1/i2D
InChIKeyVCXOYZGITQLTKD-HZQQZBLJSA-N
XLogP2.38
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoic acid
CID 23450228
tert-butyl N-(2-aminoethyl)-N-pyridin-2-ylcarbamate
CID 83717032
methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate
CID 141179475
methyl (2S)-2-[2-(3,5-dimethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoate
CID 141179473
methyl 2-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate
CID 153102690
2-methoxy-N-methyl-N-pyridin-2-ylpropanamide
CID 115640276
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
(2S)-2-[[4-(2-methylphenyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 68740222
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate
CID 59665383
tert-butyl N-(5-oxohexyl)-N-pyridin-2-ylcarbamate
CID 123588396
4-O-tert-butyl 1-O-methyl (2S)-2-methyl-3-(pyridine-2-carbonyl)butanedioate
CID 10425319
2-amino-N,2-dimethyl-N-pyridin-2-ylpropanamide
CID 61265385

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoate (CID 141179557) is methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoate is [2H]CC(C)(C)OC(=O)N(c1ccccn1)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoate?
The InChIKey is VCXOYZGITQLTKD-HZQQZBLJSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10(12(17)19-5)16(11-8-6-7-9-15-11)13(18)20-14(2,3)4/h6-10H,1-5H3/t10-/m0/s1/i2D.
What are the key properties of methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoate?
methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoate has a molecular weight of 281.33 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 141179557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).