methyl 2-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate

C26H35N3O6 — CID 153102690

IUPACmethyl 2-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate
SMILESCCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CN(c1ccccc1)c1ccccn1)C(=O)OC
InChIInChI=1S/C26H35N3O6/c1-8-26(5,6)35-24(32)29(23(31)34-25(2,3)4)20(22(30)33-7)18-28(19-14-10-9-11-15-19)21-16-12-13-17-27-21/h9-17,20H,8,18H2,1-7H3
InChIKeyVRJPXBGKWQKGFK-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.32
Rot. Bonds8

About methyl 2-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate

methyl 2-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate (PubChem CID 153102690) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is methyl 2-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate
PubChem CID153102690
Molecular FormulaC26H35N3O6
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Namemethyl 2-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate
SMILESCCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CN(c1ccccc1)c1ccccn1)C(=O)OC
InChIInChI=1S/C26H35N3O6/c1-8-26(5,6)35-24(32)29(23(31)34-25(2,3)4)20(22(30)33-7)18-28(19-14-10-9-11-15-19)21-16-12-13-17-27-21/h9-17,20H,8,18H2,1-7H3
InChIKeyVRJPXBGKWQKGFK-UHFFFAOYSA-N
XLogP5.32
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate with MolForge

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Related Compounds

2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid
CID 67504972
methyl 2-benzamido-3-(N-phenylanilino)propanoate;methyl 2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-phenylanilino)propanoate
CID 157153811
2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoic acid
CID 23450228
methyl (2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoate
CID 141179557
ethyl N-phenyl-N-pyridin-2-ylcarbamate
CID 2783435
methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate
CID 134837645
tert-butyl N-(2-aminoethyl)-N-pyridin-2-ylcarbamate
CID 83717032
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate
CID 170537255
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-3-pyrrolo[2,3-b]pyridin-1-ylpropanoate
CID 10527668
methyl 2-[[methyl(pyridin-2-yl)amino]methyl]butanoate
CID 115253091
ethyl 3-oxo-3-(N-pyridin-2-ylanilino)propanoate
CID 135020038

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate?
The IUPAC name of methyl 2-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate (CID 153102690) is methyl 2-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate.
What is the SMILES notation for methyl 2-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate?
The canonical SMILES for methyl 2-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate is CCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CN(c1ccccc1)c1ccccn1)C(=O)OC.
What is the InChIKey of methyl 2-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate?
The InChIKey is VRJPXBGKWQKGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6/c1-8-26(5,6)35-24(32)29(23(31)34-25(2,3)4)20(22(30)33-7)18-28(19-14-10-9-11-15-19)21-16-12-13-17-27-21/h9-17,20H,8,18H2,1-7H3.
What are the key properties of methyl 2-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate?
methyl 2-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate has a molecular weight of 485.58 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate is sourced from PubChem (CID 153102690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).