methyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate

C19H19F2NO4 — CID 138705990

IUPACmethyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(C)(O)C(F)F
InChIInChI=1S/C19H19F2NO4/c1-19(25,18(20)21)15(17(24)26-2)22-16(23)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15,18,25H,1-2H3,(H,22,23)/t15-,19?/m1/s1
InChIKeyOJASPTVNMACXEU-NYRJJRHWSA-N
MW363.36 g/mol
LogP2.64
Rot. Bonds6

About methyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate

methyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate (PubChem CID 138705990) has the molecular formula C19H19F2NO4 and a molecular weight of 363.36 g/mol. Its IUPAC name is methyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate
PubChem CID138705990
Molecular FormulaC19H19F2NO4
Molecular Weight363.36 g/mol
Exact Mass363.13
IUPAC Namemethyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(C)(O)C(F)F
InChIInChI=1S/C19H19F2NO4/c1-19(25,18(20)21)15(17(24)26-2)22-16(23)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15,18,25H,1-2H3,(H,22,23)/t15-,19?/m1/s1
InChIKeyOJASPTVNMACXEU-NYRJJRHWSA-N
XLogP2.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-2-benzamido-3-methylbutanoate
CID 123291153
methyl (2S)-3-amino-2-[[4-(2-aminophenyl)benzoyl]amino]-3-methylbutanoate
CID 66634538
methyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate
CID 132564672
methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 71535261
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate
CID 132837205
dimethyl 2-(4-phenylbenzoyl)propanedioate
CID 10852564
methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate
CID 12042653
methyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate
CID 118161124
methyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate
CID 71163007
methyl (2S)-2-benzamidopropanoate
CID 6364617
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-phenylbenzamide
CID 977346

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate?
The IUPAC name of methyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate (CID 138705990) is methyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate?
The canonical SMILES for methyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate is COC(=O)[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(C)(O)C(F)F.
What is the InChIKey of methyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate?
The InChIKey is OJASPTVNMACXEU-NYRJJRHWSA-N. The full InChI is InChI=1S/C19H19F2NO4/c1-19(25,18(20)21)15(17(24)26-2)22-16(23)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15,18,25H,1-2H3,(H,22,23)/t15-,19?/m1/s1.
What are the key properties of methyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate?
methyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate has a molecular weight of 363.36 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate is sourced from PubChem (CID 138705990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).