benzyl N-[1-(5-amino-2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamate

C20H24N2O4 — CID 174740783

IUPACbenzyl N-[1-(5-amino-2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(N)cc1C(=O)C(NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C20H24N2O4/c1-13(2)18(19(23)16-11-15(21)9-10-17(16)25-3)22-20(24)26-12-14-7-5-4-6-8-14/h4-11,13,18H,12,21H2,1-3H3,(H,22,24)
InChIKeyQXNFQUBMMFNFMB-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.41
Rot. Bonds7

About benzyl N-[1-(5-amino-2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-(5-amino-2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 174740783) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is benzyl N-[1-(5-amino-2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(5-amino-2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID174740783
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namebenzyl N-[1-(5-amino-2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(N)cc1C(=O)C(NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C20H24N2O4/c1-13(2)18(19(23)16-11-15(21)9-10-17(16)25-3)22-20(24)26-12-14-7-5-4-6-8-14/h4-11,13,18H,12,21H2,1-3H3,(H,22,24)
InChIKeyQXNFQUBMMFNFMB-UHFFFAOYSA-N
XLogP3.41
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11844932
2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid
CID 54061191
benzyl N-[(2S)-1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 126005930
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 73319978
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10469699
benzyl N-[hydroxy-(2-methoxyphenyl)methyl]carbamate
CID 10755704
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[3-(5-amino-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856050
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(5-amino-2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(5-amino-2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamate (CID 174740783) is benzyl N-[1-(5-amino-2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(5-amino-2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(5-amino-2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc(N)cc1C(=O)C(NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl N-[1-(5-amino-2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QXNFQUBMMFNFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13(2)18(19(23)16-11-15(21)9-10-17(16)25-3)22-20(24)26-12-14-7-5-4-6-8-14/h4-11,13,18H,12,21H2,1-3H3,(H,22,24).
What are the key properties of benzyl N-[1-(5-amino-2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[1-(5-amino-2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 356.42 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(5-amino-2-methoxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 174740783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).