tert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate

C18H28N2O6 — CID 118234456

IUPACtert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate
SMILESCOC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1cccc(OC)c1OC
InChIInChI=1S/C18H28N2O6/c1-18(2,3)26-17(22)20-13(11-23-4)16(21)19-10-12-8-7-9-14(24-5)15(12)25-6/h7-9,13H,10-11H2,1-6H3,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyKZIVOLSWRHPFJV-ZDUSSCGKSA-N
MW368.43 g/mol
LogP1.86
Rot. Bonds8

About tert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate (PubChem CID 118234456) has the molecular formula C18H28N2O6 and a molecular weight of 368.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate
PubChem CID118234456
Molecular FormulaC18H28N2O6
Molecular Weight368.43 g/mol
Exact Mass368.19
IUPAC Nametert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate
SMILESCOC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1cccc(OC)c1OC
InChIInChI=1S/C18H28N2O6/c1-18(2,3)26-17(22)20-13(11-23-4)16(21)19-10-12-8-7-9-14(24-5)15(12)25-6/h7-9,13H,10-11H2,1-6H3,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyKZIVOLSWRHPFJV-ZDUSSCGKSA-N
XLogP1.86
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl (3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 129093863
2-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-methoxypropanamide;hydrochloride
CID 120985304
(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-methoxypropanamide
CID 83337824
tert-butyl N-[(2S)-1-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxyamino]-1,4-dioxobutan-2-yl]carbamate
CID 140782387
(3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid
CID 118226606
N-[(2,3-dimethoxyphenyl)methyl]-2-methoxyacetamide
CID 47161214
tert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 123454328
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599478
(2R)-3-[(2-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 69276432
(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]butanediamide
CID 131861350
2-methylbutan-2-yl N-[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 147731733

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate (CID 118234456) is tert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate is COC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1cccc(OC)c1OC.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate?
The InChIKey is KZIVOLSWRHPFJV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H28N2O6/c1-18(2,3)26-17(22)20-13(11-23-4)16(21)19-10-12-8-7-9-14(24-5)15(12)25-6/h7-9,13H,10-11H2,1-6H3,(H,19,21)(H,20,22)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate has a molecular weight of 368.43 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 118234456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).