benzyl (3S)-4-[[3-(3,4-difluorophenyl)-2-oxopropyl]amino]-3-methyl-4-oxobutanoate

C21H21F2NO4 — CID 165050892

IUPACbenzyl (3S)-4-[[3-(3,4-difluorophenyl)-2-oxopropyl]amino]-3-methyl-4-oxobutanoate
SMILESC[C@@H](CC(=O)OCc1ccccc1)C(=O)NCC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H21F2NO4/c1-14(9-20(26)28-13-15-5-3-2-4-6-15)21(27)24-12-17(25)10-16-7-8-18(22)19(23)11-16/h2-8,11,14H,9-10,12-13H2,1H3,(H,24,27)/t14-/m0/s1
InChIKeyPQFJJQIEJOFOEV-AWEZNQCLSA-N
MW389.40 g/mol
LogP2.96
Rot. Bonds9

About benzyl (3S)-4-[[3-(3,4-difluorophenyl)-2-oxopropyl]amino]-3-methyl-4-oxobutanoate

benzyl (3S)-4-[[3-(3,4-difluorophenyl)-2-oxopropyl]amino]-3-methyl-4-oxobutanoate (PubChem CID 165050892) has the molecular formula C21H21F2NO4 and a molecular weight of 389.40 g/mol. Its IUPAC name is benzyl (3S)-4-[[3-(3,4-difluorophenyl)-2-oxopropyl]amino]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-[[3-(3,4-difluorophenyl)-2-oxopropyl]amino]-3-methyl-4-oxobutanoate
PubChem CID165050892
Molecular FormulaC21H21F2NO4
Molecular Weight389.40 g/mol
Exact Mass389.14
IUPAC Namebenzyl (3S)-4-[[3-(3,4-difluorophenyl)-2-oxopropyl]amino]-3-methyl-4-oxobutanoate
SMILESC[C@@H](CC(=O)OCc1ccccc1)C(=O)NCC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H21F2NO4/c1-14(9-20(26)28-13-15-5-3-2-4-6-15)21(27)24-12-17(25)10-16-7-8-18(22)19(23)11-16/h2-8,11,14H,9-10,12-13H2,1H3,(H,24,27)/t14-/m0/s1
InChIKeyPQFJJQIEJOFOEV-AWEZNQCLSA-N
XLogP2.96
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 158977927
benzyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22492201
[4-[[2-(2-fluorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-fluorophenyl)acetate
CID 23737434
(2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 67355117
benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate
CID 155884612
benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 58237519
benzyl 2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]acetate
CID 30396801
dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate
CID 89438942
1,3-bis[(3,4-difluorophenyl)methoxy]propan-2-one;(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 67934453
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride
CID 174448804

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-[[3-(3,4-difluorophenyl)-2-oxopropyl]amino]-3-methyl-4-oxobutanoate?
The IUPAC name of benzyl (3S)-4-[[3-(3,4-difluorophenyl)-2-oxopropyl]amino]-3-methyl-4-oxobutanoate (CID 165050892) is benzyl (3S)-4-[[3-(3,4-difluorophenyl)-2-oxopropyl]amino]-3-methyl-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-4-[[3-(3,4-difluorophenyl)-2-oxopropyl]amino]-3-methyl-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-4-[[3-(3,4-difluorophenyl)-2-oxopropyl]amino]-3-methyl-4-oxobutanoate is C[C@@H](CC(=O)OCc1ccccc1)C(=O)NCC(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of benzyl (3S)-4-[[3-(3,4-difluorophenyl)-2-oxopropyl]amino]-3-methyl-4-oxobutanoate?
The InChIKey is PQFJJQIEJOFOEV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21F2NO4/c1-14(9-20(26)28-13-15-5-3-2-4-6-15)21(27)24-12-17(25)10-16-7-8-18(22)19(23)11-16/h2-8,11,14H,9-10,12-13H2,1H3,(H,24,27)/t14-/m0/s1.
What are the key properties of benzyl (3S)-4-[[3-(3,4-difluorophenyl)-2-oxopropyl]amino]-3-methyl-4-oxobutanoate?
benzyl (3S)-4-[[3-(3,4-difluorophenyl)-2-oxopropyl]amino]-3-methyl-4-oxobutanoate has a molecular weight of 389.40 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-[[3-(3,4-difluorophenyl)-2-oxopropyl]amino]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 165050892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).