tert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate

C18H27N3O6 — CID 66741733

IUPACtert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(CC(=O)NCC(NC(=O)OC(C)(C)C)C(N)=O)cc1OC
InChIInChI=1S/C18H27N3O6/c1-18(2,3)27-17(24)21-12(16(19)23)10-20-15(22)9-11-6-7-13(25-4)14(8-11)26-5/h6-8,12H,9-10H2,1-5H3,(H2,19,23)(H,20,22)(H,21,24)
InChIKeyLFSKXBHSDYIDHX-UHFFFAOYSA-N
MW381.43 g/mol
LogP0.74
Rot. Bonds8

About tert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 66741733) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is tert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID66741733
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Nametert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(CC(=O)NCC(NC(=O)OC(C)(C)C)C(N)=O)cc1OC
InChIInChI=1S/C18H27N3O6/c1-18(2,3)27-17(24)21-12(16(19)23)10-20-15(22)9-11-6-7-13(25-4)14(8-11)26-5/h6-8,12H,9-10H2,1-5H3,(H2,19,23)(H,20,22)(H,21,24)
InChIKeyLFSKXBHSDYIDHX-UHFFFAOYSA-N
XLogP0.74
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918803
(2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58301724
2-(3,4-dimethoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82725203
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
methyl (2S)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10342355
2-(3,4-dimethoxyphenyl)-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65036986
tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919920
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate
CID 46935245
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881557
N-(4-amino-2,2-dimethylbutyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 106140185

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate (CID 66741733) is tert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate is COc1ccc(CC(=O)NCC(NC(=O)OC(C)(C)C)C(N)=O)cc1OC.
What is the InChIKey of tert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is LFSKXBHSDYIDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6/c1-18(2,3)27-17(24)21-12(16(19)23)10-20-15(22)9-11-6-7-13(25-4)14(8-11)26-5/h6-8,12H,9-10H2,1-5H3,(H2,19,23)(H,20,22)(H,21,24).
What are the key properties of tert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 381.43 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 66741733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).