[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C21H23FN2O5 — CID 7533492

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C21H23FN2O5/c1-14(2)19(24-21(27)29-12-15-7-4-3-5-8-15)20(26)28-13-18(25)23-17-10-6-9-16(22)11-17/h3-11,14,19H,12-13H2,1-2H3,(H,23,25)(H,24,27)/t19-/m0/s1
InChIKeyOCLYJTBPSLHHMT-IBGZPJMESA-N
MW402.42 g/mol
LogP3.26
Rot. Bonds8

About [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 7533492) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID7533492
Molecular FormulaC21H23FN2O5
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C21H23FN2O5/c1-14(2)19(24-21(27)29-12-15-7-4-3-5-8-15)20(26)28-13-18(25)23-17-10-6-9-16(22)11-17/h3-11,14,19H,12-13H2,1-2H3,(H,23,25)(H,24,27)/t19-/m0/s1
InChIKeyOCLYJTBPSLHHMT-IBGZPJMESA-N
XLogP3.26
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616777
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573318
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7923583
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887341
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
[2-(dimethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 9491905
benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 9209593
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025
[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 4116688
benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 55939827

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 7533492) is [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is OCLYJTBPSLHHMT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23FN2O5/c1-14(2)19(24-21(27)29-12-15-7-4-3-5-8-15)20(26)28-13-18(25)23-17-10-6-9-16(22)11-17/h3-11,14,19H,12-13H2,1-2H3,(H,23,25)(H,24,27)/t19-/m0/s1.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 402.42 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 7533492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).