ethyl 3-[2-[[(2S)-3-(4-aminophenyl)-2-(ethoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]propanoate

C23H28FN3O5 — CID 175200420

IUPACethyl 3-[2-[[(2S)-3-(4-aminophenyl)-2-(ethoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1c(F)cccc1NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)OCC
InChIInChI=1S/C23H28FN3O5/c1-3-31-21(28)13-12-17-18(24)6-5-7-19(17)26-22(29)20(27-23(30)32-4-2)14-15-8-10-16(25)11-9-15/h5-11,20H,3-4,12-14,25H2,1-2H3,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyHBWZVKPOALBXQQ-FQEVSTJZSA-N
MW445.49 g/mol
LogP3.20
Rot. Bonds10

About ethyl 3-[2-[[(2S)-3-(4-aminophenyl)-2-(ethoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]propanoate

ethyl 3-[2-[[(2S)-3-(4-aminophenyl)-2-(ethoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]propanoate (PubChem CID 175200420) has the molecular formula C23H28FN3O5 and a molecular weight of 445.49 g/mol. Its IUPAC name is ethyl 3-[2-[[(2S)-3-(4-aminophenyl)-2-(ethoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[[(2S)-3-(4-aminophenyl)-2-(ethoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]propanoate
PubChem CID175200420
Molecular FormulaC23H28FN3O5
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Nameethyl 3-[2-[[(2S)-3-(4-aminophenyl)-2-(ethoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1c(F)cccc1NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)OCC
InChIInChI=1S/C23H28FN3O5/c1-3-31-21(28)13-12-17-18(24)6-5-7-19(17)26-22(29)20(27-23(30)32-4-2)14-15-8-10-16(25)11-9-15/h5-11,20H,3-4,12-14,25H2,1-2H3,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyHBWZVKPOALBXQQ-FQEVSTJZSA-N
XLogP3.20
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-amino-6-fluorophenyl)propanoate
CID 174546302
ethyl N-(1-hydrazinyl-1-oxo-3-phenylpropan-2-yl)carbamate
CID 102520251
ethyl 3-(2-fluoro-6-methoxyphenyl)propanoate
CID 134640472
(2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride
CID 174493268
ethyl 3-(4-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 11001050
2-(carbamoylamino)-N-(2-fluorophenyl)-3-phenylpropanamide
CID 18161294
methyl N-[(2R)-1-(2,3-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 94183054
methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352
ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate
CID 154677525
(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate
CID 61314877
benzyl N-[1-(2-ethoxycarbonylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 12802541
benzyl N-[(2S)-1-[2-methyl-3-(methylcarbamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55939917

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[(2S)-3-(4-aminophenyl)-2-(ethoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[2-[[(2S)-3-(4-aminophenyl)-2-(ethoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]propanoate (CID 175200420) is ethyl 3-[2-[[(2S)-3-(4-aminophenyl)-2-(ethoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[[(2S)-3-(4-aminophenyl)-2-(ethoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[2-[[(2S)-3-(4-aminophenyl)-2-(ethoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]propanoate is CCOC(=O)CCc1c(F)cccc1NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)OCC.
What is the InChIKey of ethyl 3-[2-[[(2S)-3-(4-aminophenyl)-2-(ethoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]propanoate?
The InChIKey is HBWZVKPOALBXQQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28FN3O5/c1-3-31-21(28)13-12-17-18(24)6-5-7-19(17)26-22(29)20(27-23(30)32-4-2)14-15-8-10-16(25)11-9-15/h5-11,20H,3-4,12-14,25H2,1-2H3,(H,26,29)(H,27,30)/t20-/m0/s1.
What are the key properties of ethyl 3-[2-[[(2S)-3-(4-aminophenyl)-2-(ethoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]propanoate?
ethyl 3-[2-[[(2S)-3-(4-aminophenyl)-2-(ethoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]propanoate has a molecular weight of 445.49 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[(2S)-3-(4-aminophenyl)-2-(ethoxycarbonylamino)propanoyl]amino]-6-fluorophenyl]propanoate is sourced from PubChem (CID 175200420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).