(4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate

C20H20F2N2O4 — CID 27319913

IUPAC(4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H20F2N2O4/c1-11(2)17(24-19(26)16-14(21)4-3-5-15(16)22)20(27)28-10-12-6-8-13(9-7-12)18(23)25/h3-9,11,17H,10H2,1-2H3,(H2,23,25)(H,24,26)/t17-/m0/s1
InChIKeyVIZWBJIACWOADL-KRWDZBQOSA-N
MW390.39 g/mol
LogP2.56
Rot. Bonds7

About (4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate

(4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 27319913) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is (4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
PubChem CID27319913
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name(4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H20F2N2O4/c1-11(2)17(24-19(26)16-14(21)4-3-5-15(16)22)20(27)28-10-12-6-8-13(9-7-12)18(23)25/h3-9,11,17H,10H2,1-2H3,(H2,23,25)(H,24,26)/t17-/m0/s1
InChIKeyVIZWBJIACWOADL-KRWDZBQOSA-N
XLogP2.56
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (2R)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 2402744
(4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7564642
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
N-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 42910277
(1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 2400973
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate
CID 7568295
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 40880339
methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate
CID 8848612
2,6-difluoro-N-[3-methyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]benzamide
CID 46561548
N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate (CID 27319913) is (4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCc1ccc(C(N)=O)cc1.
What is the InChIKey of (4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is VIZWBJIACWOADL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20F2N2O4/c1-11(2)17(24-19(26)16-14(21)4-3-5-15(16)22)20(27)28-10-12-6-8-13(9-7-12)18(23)25/h3-9,11,17H,10H2,1-2H3,(H2,23,25)(H,24,26)/t17-/m0/s1.
What are the key properties of (4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate?
(4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 390.39 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 27319913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).