[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate

C18H21NO4 — CID 1431782

IUPAC[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate
SMILESCc1ccc(CNC(=O)[C@@H](OC(=O)c2ccco2)C(C)C)cc1
InChIInChI=1S/C18H21NO4/c1-12(2)16(23-18(21)15-5-4-10-22-15)17(20)19-11-14-8-6-13(3)7-9-14/h4-10,12,16H,11H2,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeyQDDMANDQJFEJFY-INIZCTEOSA-N
MW315.37 g/mol
LogP3.09
Rot. Bonds6

About [(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate

[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate (PubChem CID 1431782) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate
PubChem CID1431782
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate
SMILESCc1ccc(CNC(=O)[C@@H](OC(=O)c2ccco2)C(C)C)cc1
InChIInChI=1S/C18H21NO4/c1-12(2)16(23-18(21)15-5-4-10-22-15)17(20)19-11-14-8-6-13(3)7-9-14/h4-10,12,16H,11H2,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeyQDDMANDQJFEJFY-INIZCTEOSA-N
XLogP3.09
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 647241
[(2R)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 1470003
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 1470008
[(1R)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 1431793
[(1R)-1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] furan-2-carboxylate
CID 1432029
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 18080365
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate
CID 1470024
[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate
CID 134865805
N-(furan-2-ylmethyl)-2-[(4-methylphenyl)methylamino]propanamide
CID 43084593
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 9384726
N'-(furan-2-ylmethyl)-N-[(4-methylphenyl)methyl]oxamide
CID 2188176
1-(furan-2-ylmethyl)-3-[(4-methylphenyl)methyl]urea
CID 17399631

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate?
The IUPAC name of [(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate (CID 1431782) is [(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate.
What is the SMILES notation for [(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate?
The canonical SMILES for [(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate is Cc1ccc(CNC(=O)[C@@H](OC(=O)c2ccco2)C(C)C)cc1.
What is the InChIKey of [(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate?
The InChIKey is QDDMANDQJFEJFY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21NO4/c1-12(2)16(23-18(21)15-5-4-10-22-15)17(20)19-11-14-8-6-13(3)7-9-14/h4-10,12,16H,11H2,1-3H3,(H,19,20)/t16-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate?
[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate is sourced from PubChem (CID 1431782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).