tert-butyl N-[(1S,2S)-1-methoxy-2-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]carbamate

C21H34N2O6 — CID 134948264

IUPACtert-butyl N-[(1S,2S)-1-methoxy-2-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]carbamate
SMILESCOc1ccc(NC(=O)OC(C)(C)C)cc1[C@H](C)[C@@H](NC(=O)OC(C)(C)C)OC
InChIInChI=1S/C21H34N2O6/c1-13(17(27-9)23-19(25)29-21(5,6)7)15-12-14(10-11-16(15)26-8)22-18(24)28-20(2,3)4/h10-13,17H,1-9H3,(H,22,24)(H,23,25)/t13-,17-/m0/s1
InChIKeyBAMQMVUTWGOPFM-GUYCJALGSA-N
MW410.51 g/mol
LogP4.64
Rot. Bonds6

About tert-butyl N-[(1S,2S)-1-methoxy-2-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]carbamate

tert-butyl N-[(1S,2S)-1-methoxy-2-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]carbamate (PubChem CID 134948264) has the molecular formula C21H34N2O6 and a molecular weight of 410.51 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-1-methoxy-2-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-1-methoxy-2-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]carbamate
PubChem CID134948264
Molecular FormulaC21H34N2O6
Molecular Weight410.51 g/mol
Exact Mass410.24
IUPAC Nametert-butyl N-[(1S,2S)-1-methoxy-2-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]carbamate
SMILESCOc1ccc(NC(=O)OC(C)(C)C)cc1[C@H](C)[C@@H](NC(=O)OC(C)(C)C)OC
InChIInChI=1S/C21H34N2O6/c1-13(17(27-9)23-19(25)29-21(5,6)7)15-12-14(10-11-16(15)26-8)22-18(24)28-20(2,3)4/h10-13,17H,1-9H3,(H,22,24)(H,23,25)/t13-,17-/m0/s1
InChIKeyBAMQMVUTWGOPFM-GUYCJALGSA-N
XLogP4.64
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,2S)-1-methoxy-2-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
tert-butyl N-[4-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]phenyl]carbamate
CID 9264258
tert-butyl N-[1-(2,5-dimethoxyphenyl)ethyl]carbamate
CID 63790271
[2-(1-acetyloxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] acetate
CID 58076464
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
CID 117236522
tert-butyl N-[4-(3-hydroxy-4-methoxyphenyl)phenyl]carbamate
CID 53221133
tert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate
CID 112987219
methyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate
CID 103711004
methyl 2-ethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 166872941
tert-butyl N-[3-methoxy-4-(2-oxobutyl)phenyl]carbamate
CID 174313293
(2R,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176473

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-1-methoxy-2-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-1-methoxy-2-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]carbamate (CID 134948264) is tert-butyl N-[(1S,2S)-1-methoxy-2-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-1-methoxy-2-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-1-methoxy-2-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]carbamate is COc1ccc(NC(=O)OC(C)(C)C)cc1[C@H](C)[C@@H](NC(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl N-[(1S,2S)-1-methoxy-2-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]carbamate?
The InChIKey is BAMQMVUTWGOPFM-GUYCJALGSA-N. The full InChI is InChI=1S/C21H34N2O6/c1-13(17(27-9)23-19(25)29-21(5,6)7)15-12-14(10-11-16(15)26-8)22-18(24)28-20(2,3)4/h10-13,17H,1-9H3,(H,22,24)(H,23,25)/t13-,17-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-1-methoxy-2-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]carbamate?
tert-butyl N-[(1S,2S)-1-methoxy-2-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]carbamate has a molecular weight of 410.51 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-1-methoxy-2-[2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]carbamate is sourced from PubChem (CID 134948264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).