(3-fluorophenyl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

C19H21FN2O3 — CID 7616859

IUPAC(3-fluorophenyl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)OCc1cccc(F)c1
InChIInChI=1S/C19H21FN2O3/c1-13(2)17(22-19(24)21-16-9-4-3-5-10-16)18(23)25-12-14-7-6-8-15(20)11-14/h3-11,13,17H,12H2,1-2H3,(H2,21,22,24)/t17-/m0/s1
InChIKeyFJTIRSOKNGTDBJ-KRWDZBQOSA-N
MW344.39 g/mol
LogP3.72
Rot. Bonds6

About (3-fluorophenyl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

(3-fluorophenyl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 7616859) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is (3-fluorophenyl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID7616859
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name(3-fluorophenyl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)OCc1cccc(F)c1
InChIInChI=1S/C19H21FN2O3/c1-13(2)17(22-19(24)21-16-9-4-3-5-10-16)18(23)25-12-14-7-6-8-15(20)11-14/h3-11,13,17H,12H2,1-2H3,(H2,21,22,24)/t17-/m0/s1
InChIKeyFJTIRSOKNGTDBJ-KRWDZBQOSA-N
XLogP3.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 10250023
1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-fluorophenyl)urea
CID 10337554
1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-phenylurea
CID 44393370
[3-Methyl-1-(2-m-tolylamino-ethylcarbamoyl)-butyl]-carbamic acid benzyl ester
CID 10927418
[3-Methyl-1-(2-p-tolylamino-ethylcarbamoyl)-butyl]-carbamic acid benzyl ester
CID 10960298
[3-Methyl-1-(2-phenylamino-ethylcarbamoyl)-butyl]-carbamic acid benzyl ester
CID 11025400
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 25162333
(S)-3-Phenyl-2-(3-p-tolyl-ureido)-propionic acid methyl ester
CID 940803
benzyl N-[(2S)-1-anilino-6-(heptylcarbamoylamino)-1-oxohexan-2-yl]carbamate
CID 121325102
[2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2642490
Benzyl 2-[(2-methylsulfanylphenyl)carbamoylamino]acetate
CID 24020628
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 24980087

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of (3-fluorophenyl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 7616859) is (3-fluorophenyl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for (3-fluorophenyl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for (3-fluorophenyl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)OCc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is FJTIRSOKNGTDBJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-13(2)17(22-19(24)21-16-9-4-3-5-10-16)18(23)25-12-14-7-6-8-15(20)11-14/h3-11,13,17H,12H2,1-2H3,(H2,21,22,24)/t17-/m0/s1.
What are the key properties of (3-fluorophenyl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
(3-fluorophenyl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 344.39 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 7616859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).