[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate

C23H26F2N2O5 — CID 40880339

IUPAC[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)cc1
InChIInChI=1S/C23H26F2N2O5/c1-13(2)20(27-22(29)19-17(24)6-5-7-18(19)25)23(30)32-14(3)21(28)26-12-15-8-10-16(31-4)11-9-15/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t14-,20+/m1/s1
InChIKeyZLMNOZSBTRANAG-VLIAUNLRSA-N
MW448.47 g/mol
LogP2.98
Rot. Bonds9

About [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 40880339) has the molecular formula C23H26F2N2O5 and a molecular weight of 448.47 g/mol. Its IUPAC name is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
PubChem CID40880339
Molecular FormulaC23H26F2N2O5
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)cc1
InChIInChI=1S/C23H26F2N2O5/c1-13(2)20(27-22(29)19-17(24)6-5-7-18(19)25)23(30)32-14(3)21(28)26-12-15-8-10-16(31-4)11-9-15/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t14-,20+/m1/s1
InChIKeyZLMNOZSBTRANAG-VLIAUNLRSA-N
XLogP2.98
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848727
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573132
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8564224
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568584
4-methoxy-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51159134
(2R)-2-(2-fluorophenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 7892059
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563671
[1-(2,6-difluorophenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] acetate
CID 3781512
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661449
(2R)-2-(3-fluorophenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 7834533
N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 24537098
N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 26002055

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate (CID 40880339) is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate is COc1ccc(CNC(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)cc1.
What is the InChIKey of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is ZLMNOZSBTRANAG-VLIAUNLRSA-N. The full InChI is InChI=1S/C23H26F2N2O5/c1-13(2)20(27-22(29)19-17(24)6-5-7-18(19)25)23(30)32-14(3)21(28)26-12-15-8-10-16(31-4)11-9-15/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t14-,20+/m1/s1.
What are the key properties of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 448.47 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 40880339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).