methyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate

C14H20N2O5 — CID 102204758

IUPACmethyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate
SMILESCOC(=O)NC(=O)C[C@H](C)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C14H20N2O5/c1-9(5-13(17)16-14(18)21-4)15-10-6-11(19-2)8-12(7-10)20-3/h6-9,15H,5H2,1-4H3,(H,16,17,18)/t9-/m0/s1
InChIKeyXLITVPGSBGUXKW-VIFPVBQESA-N
MW296.32 g/mol
LogP1.78
Rot. Bonds6

About methyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate

methyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate (PubChem CID 102204758) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate
PubChem CID102204758
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Namemethyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate
SMILESCOC(=O)NC(=O)C[C@H](C)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C14H20N2O5/c1-9(5-13(17)16-14(18)21-4)15-10-6-11(19-2)8-12(7-10)20-3/h6-9,15H,5H2,1-4H3,(H,16,17,18)/t9-/m0/s1
InChIKeyXLITVPGSBGUXKW-VIFPVBQESA-N
XLogP1.78
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-dimethoxyanilino)butanoic acid
CID 43536666
methyl 3-(3,5-dimethoxyanilino)butanoate
CID 43536667
3-(3-bromo-5-methoxyanilino)butanoic acid
CID 82868127
3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide
CID 77025200
(2S)-2-(3,5-dimethoxyanilino)propanoic acid
CID 54357232
3-(3-methoxy-5-nitroanilino)butanoic acid
CID 80738205
tert-butyl N-(3-anilinobutanoyl)carbamate
CID 11608842
3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide
CID 82867427
N-carbamoyl-2-(3,5-dimethoxyanilino)propanamide
CID 43086081
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylpropanoate
CID 23996290
1-(3,5-dimethoxyanilino)propane-1-sulfonic acid
CID 22328435
N-(2,6-dimethylheptan-4-yl)-3,5-dimethoxyaniline
CID 28531809

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate?
The IUPAC name of methyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate (CID 102204758) is methyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate.
What is the SMILES notation for methyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate?
The canonical SMILES for methyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate is COC(=O)NC(=O)C[C@H](C)Nc1cc(OC)cc(OC)c1.
What is the InChIKey of methyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate?
The InChIKey is XLITVPGSBGUXKW-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20N2O5/c1-9(5-13(17)16-14(18)21-4)15-10-6-11(19-2)8-12(7-10)20-3/h6-9,15H,5H2,1-4H3,(H,16,17,18)/t9-/m0/s1.
What are the key properties of methyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate?
methyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate has a molecular weight of 296.32 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate is sourced from PubChem (CID 102204758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).