methyl (2S)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H26N2O4 — CID 137391377

IUPACmethyl (2S)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CC1=CCCN(C)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O4/c1-15(2,3)21-14(19)16-12(13(18)20-5)9-11-7-6-8-17(4)10-11/h7,12H,6,8-10H2,1-5H3,(H,16,19)/t12-/m0/s1
InChIKeyGJSBZGDUIAYZQD-LBPRGKRZSA-N
MW298.38 g/mol
LogP1.70
Rot. Bonds4

About methyl (2S)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 137391377) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl (2S)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID137391377
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Namemethyl (2S)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CC1=CCCN(C)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O4/c1-15(2,3)21-14(19)16-12(13(18)20-5)9-11-7-6-8-17(4)10-11/h7,12H,6,8-10H2,1-5H3,(H,16,19)/t12-/m0/s1
InChIKeyGJSBZGDUIAYZQD-LBPRGKRZSA-N
XLogP1.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 10825996
1-(tert-Butyl) 2-methyl (S,E)-4-ethylidenepyrrolidine-1,2-dicarboxylate
CID 58432499
(S)-1-tert-butyl 2-methyl 4-ethylidenepyrrolidine-1,2-dicarboxylate
CID 67386995
methyl 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate
CID 134859019
methyl (2S)-1-[(Z,5R)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate
CID 42640658
methyl (2S)-1-[(E,5R)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate
CID 42640659
methyl (2S)-1-[(Z)-4-fluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enoyl]pyrrolidine-2-carboxylate
CID 102412932
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enoate
CID 101706023
tert-Butyl (S)-2,5-Dihydro-2,5-dioxo-1-methyl-alpha-[(tertbutoxycarbonyl)amino]pyrrole-3-propanoate
CID 10316106
methyl (2S,5E)-6,10-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]undeca-5,9-dienoate
CID 11638665
3-[2-Amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dihydropyrrole-1-carboxylic acid
CID 18462903
methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-3,6-dihydro-2H-azepin-1-yl]propanoate
CID 19918636

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 137391377) is methyl (2S)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CC1=CCCN(C)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is GJSBZGDUIAYZQD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-15(2,3)21-14(19)16-12(13(18)20-5)9-11-7-6-8-17(4)10-11/h7,12H,6,8-10H2,1-5H3,(H,16,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 298.38 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 137391377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).