methyl (3R)-3-[[2-[(3,4-difluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate

C19H18F2N2O4 — CID 52505542

IUPACmethyl (3R)-3-[[2-[(3,4-difluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](NC(=O)CNC(=O)c1ccc(F)c(F)c1)c1ccccc1
InChIInChI=1S/C19H18F2N2O4/c1-27-18(25)10-16(12-5-3-2-4-6-12)23-17(24)11-22-19(26)13-7-8-14(20)15(21)9-13/h2-9,16H,10-11H2,1H3,(H,22,26)(H,23,24)/t16-/m1/s1
InChIKeyOLQAQXMCOPAESC-MRXNPFEDSA-N
MW376.36 g/mol
LogP2.12
Rot. Bonds7

About methyl (3R)-3-[[2-[(3,4-difluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate

methyl (3R)-3-[[2-[(3,4-difluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 52505542) has the molecular formula C19H18F2N2O4 and a molecular weight of 376.36 g/mol. Its IUPAC name is methyl (3R)-3-[[2-[(3,4-difluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[[2-[(3,4-difluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
PubChem CID52505542
Molecular FormulaC19H18F2N2O4
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Namemethyl (3R)-3-[[2-[(3,4-difluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](NC(=O)CNC(=O)c1ccc(F)c(F)c1)c1ccccc1
InChIInChI=1S/C19H18F2N2O4/c1-27-18(25)10-16(12-5-3-2-4-6-12)23-17(24)11-22-19(26)13-7-8-14(20)15(21)9-13/h2-9,16H,10-11H2,1H3,(H,22,26)(H,23,24)/t16-/m1/s1
InChIKeyOLQAQXMCOPAESC-MRXNPFEDSA-N
XLogP2.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
CID 40856393
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
methyl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440930
methyl 3-[[2-[(2-ethoxybenzoyl)amino]acetyl]amino]-3-phenylpropanoate
CID 24554412
N-[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl]-3-fluoro-4-methoxybenzamide
CID 59689128
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
methyl (3S)-3-[[2-(2-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 51558007
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate
CID 96917611
methyl (3R)-3-[(3-fluoro-4-methylbenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 31861915
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
CID 46637564
3-fluoro-N-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]benzamide
CID 78802467

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[2-[(3,4-difluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (3R)-3-[[2-[(3,4-difluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate (CID 52505542) is methyl (3R)-3-[[2-[(3,4-difluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (3R)-3-[[2-[(3,4-difluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (3R)-3-[[2-[(3,4-difluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate is COC(=O)C[C@@H](NC(=O)CNC(=O)c1ccc(F)c(F)c1)c1ccccc1.
What is the InChIKey of methyl (3R)-3-[[2-[(3,4-difluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is OLQAQXMCOPAESC-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18F2N2O4/c1-27-18(25)10-16(12-5-3-2-4-6-12)23-17(24)11-22-19(26)13-7-8-14(20)15(21)9-13/h2-9,16H,10-11H2,1H3,(H,22,26)(H,23,24)/t16-/m1/s1.
What are the key properties of methyl (3R)-3-[[2-[(3,4-difluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate?
methyl (3R)-3-[[2-[(3,4-difluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 376.36 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[2-[(3,4-difluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 52505542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).