ethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate

C14H19FN2O3 — CID 99783914

IUPACethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate
SMILESCCOC(=O)[C@@H](C)[C@H](C)NC(=O)Nc1cccc(F)c1
InChIInChI=1S/C14H19FN2O3/c1-4-20-13(18)9(2)10(3)16-14(19)17-12-7-5-6-11(15)8-12/h5-10H,4H2,1-3H3,(H2,16,17,19)/t9-,10-/m0/s1
InChIKeyAQGGDUWSKHUCLR-UWVGGRQHSA-N
MW282.31 g/mol
LogP2.53
Rot. Bonds5

About ethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate

ethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate (PubChem CID 99783914) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate
PubChem CID99783914
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Nameethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate
SMILESCCOC(=O)[C@@H](C)[C@H](C)NC(=O)Nc1cccc(F)c1
InChIInChI=1S/C14H19FN2O3/c1-4-20-13(18)9(2)10(3)16-14(19)17-12-7-5-6-11(15)8-12/h5-10H,4H2,1-3H3,(H2,16,17,19)/t9-,10-/m0/s1
InChIKeyAQGGDUWSKHUCLR-UWVGGRQHSA-N
XLogP2.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoylamino]-2-methylbutanoate
CID 129402429
2-[(3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61030090
1-(1-aminohexan-2-yl)-3-(3-fluorophenyl)urea
CID 80696545
ethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate
CID 124625330
ethyl 2-[(3-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537667
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616777
1-(1-cyanopropyl)-3-(3-fluorophenyl)urea
CID 61124603
1-(3-aminobutyl)-3-(3-fluorophenyl)urea
CID 63253702
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887341
(2S)-2-[(3-fluorophenyl)carbamoylamino]-N-phenylpropanamide
CID 95318688
2-[(3-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81077248
methyl 2-[(3-fluorophenyl)carbamoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3679334

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate?
The IUPAC name of ethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate (CID 99783914) is ethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate.
What is the SMILES notation for ethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate?
The canonical SMILES for ethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate is CCOC(=O)[C@@H](C)[C@H](C)NC(=O)Nc1cccc(F)c1.
What is the InChIKey of ethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate?
The InChIKey is AQGGDUWSKHUCLR-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-4-20-13(18)9(2)10(3)16-14(19)17-12-7-5-6-11(15)8-12/h5-10H,4H2,1-3H3,(H2,16,17,19)/t9-,10-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate?
ethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate has a molecular weight of 282.31 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate is sourced from PubChem (CID 99783914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).