ethyl (3S)-3-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoate

C18H19FN2O3S — CID 124514185

IUPACethyl (3S)-3-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1scnc1C1CC1)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O3S/c1-2-24-15(22)9-14(11-5-7-13(19)8-6-11)21-18(23)17-16(12-3-4-12)20-10-25-17/h5-8,10,12,14H,2-4,9H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyAEFLCYLSCSJDAU-AWEZNQCLSA-N
MW362.43 g/mol
LogP3.58
Rot. Bonds7

About ethyl (3S)-3-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoate

ethyl (3S)-3-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoate (PubChem CID 124514185) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl (3S)-3-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoate
PubChem CID124514185
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Nameethyl (3S)-3-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1scnc1C1CC1)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O3S/c1-2-24-15(22)9-14(11-5-7-13(19)8-6-11)21-18(23)17-16(12-3-4-12)20-10-25-17/h5-8,10,12,14H,2-4,9H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyAEFLCYLSCSJDAU-AWEZNQCLSA-N
XLogP3.58
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride
CID 119755345
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
ethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride
CID 119755341
ethyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 120626395
ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate
CID 119755362
ethyl 3-(1,4-dithiane-2-carbonylamino)-3-(4-fluorophenyl)propanoate
CID 102555402
ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate;hydrochloride
CID 119755361
ethyl (3R)-3-(4-fluorophenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoate
CID 124573025
ethyl 3-(2-aminopentanoylamino)-3-(4-fluorophenyl)propanoate
CID 119307170
ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 100665432
methyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate
CID 55994668

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of ethyl (3S)-3-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoate (CID 124514185) is ethyl (3S)-3-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoate is CCOC(=O)C[C@H](NC(=O)c1scnc1C1CC1)c1ccc(F)cc1.
What is the InChIKey of ethyl (3S)-3-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is AEFLCYLSCSJDAU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c1-2-24-15(22)9-14(11-5-7-13(19)8-6-11)21-18(23)17-16(12-3-4-12)20-10-25-17/h5-8,10,12,14H,2-4,9H2,1H3,(H,21,23)/t14-/m0/s1.
What are the key properties of ethyl (3S)-3-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoate?
ethyl (3S)-3-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 362.43 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(4-cyclopropyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 124514185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).