tert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate

C19H32N2O4 — CID 95770355

IUPACtert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate
SMILESCOc1ccc(OC)c(CNC[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1
InChIInChI=1S/C19H32N2O4/c1-13(2)16(21-18(22)25-19(3,4)5)12-20-11-14-10-15(23-6)8-9-17(14)24-7/h8-10,13,16,20H,11-12H2,1-7H3,(H,21,22)/t16-/m1/s1
InChIKeyRSQFPSRCINLTNR-MRXNPFEDSA-N
MW352.48 g/mol
LogP3.34
Rot. Bonds8

About tert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate (PubChem CID 95770355) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate
PubChem CID95770355
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Nametert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate
SMILESCOc1ccc(OC)c(CNC[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1
InChIInChI=1S/C19H32N2O4/c1-13(2)16(21-18(22)25-19(3,4)5)12-20-11-14-10-15(23-6)8-9-17(14)24-7/h8-10,13,16,20H,11-12H2,1-7H3,(H,21,22)/t16-/m1/s1
InChIKeyRSQFPSRCINLTNR-MRXNPFEDSA-N
XLogP3.34
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,5-dimethoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119235
methyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate
CID 113352366
tert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate
CID 107250677
1-[(2,5-dimethoxyphenyl)methylamino]propan-2-yl acetate
CID 82532880
tert-butyl N-[1-(2,5-dimethoxyphenyl)ethyl]carbamate
CID 63790271
tert-butyl N-[1-[(2,6-dichlorophenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 107248714
tert-butyl N-[1-[(6-methoxy-3-pyridinyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 105007225
tert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate
CID 10544071
tert-butyl N-[3-methyl-1-(1H-pyrrol-2-ylmethylamino)butan-2-yl]carbamate
CID 103578618
2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254449
tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
CID 111828299
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate (CID 95770355) is tert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate is COc1ccc(OC)c(CNC[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate?
The InChIKey is RSQFPSRCINLTNR-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H32N2O4/c1-13(2)16(21-18(22)25-19(3,4)5)12-20-11-14-10-15(23-6)8-9-17(14)24-7/h8-10,13,16,20H,11-12H2,1-7H3,(H,21,22)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate has a molecular weight of 352.48 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 95770355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).