[(2S,3S)-3-[4-(4-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

C23H28FN2O3+ — CID 91895833

IUPAC[(2S,3S)-3-[4-(4-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESCCOC(=O)c1ccc(-c2ccc([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)cc1
InChIInChI=1S/C23H27FN2O3/c1-3-29-23(28)19-10-8-18(9-11-19)17-6-4-16(5-7-17)15(2)21(25)22(27)26-13-12-20(24)14-26/h4-11,15,20-21H,3,12-14,25H2,1-2H3/p+1/t15-,20-,21-/m0/s1
InChIKeyLAHCZTOWSCQBDF-JHVJFLLYSA-O
MW399.49 g/mol
LogP2.81
Rot. Bonds6

About [(2S,3S)-3-[4-(4-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

[(2S,3S)-3-[4-(4-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895833) has the molecular formula C23H28FN2O3+ and a molecular weight of 399.49 g/mol. Its IUPAC name is [(2S,3S)-3-[4-(4-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-(4-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID91895833
Molecular FormulaC23H28FN2O3+
Molecular Weight399.49 g/mol
Exact Mass399.21
IUPAC Name[(2S,3S)-3-[4-(4-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESCCOC(=O)c1ccc(-c2ccc([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)cc1
InChIInChI=1S/C23H27FN2O3/c1-3-29-23(28)19-10-8-18(9-11-19)17-6-4-16(5-7-17)15(2)21(25)22(27)26-13-12-20(24)14-26/h4-11,15,20-21H,3,12-14,25H2,1-2H3/p+1/t15-,20-,21-/m0/s1
InChIKeyLAHCZTOWSCQBDF-JHVJFLLYSA-O
XLogP2.81
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-3-phenylpropanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6478229
(2S,3S)-3-{4-[3-(ethoxycarbonyl)phenyl]phenyl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895822
(2S,3S)-3-[4-(3-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895824
(2S,3S)-3-[4-(4-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895834
4-((E)-2-{(S)-2-Methyl-1-[2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propylcarbamoyl}-vinyl)-benzoic acid ethyl ester
CID 44298993
4-(4-{3-[2-(3-Trifluoromethyl-benzoylamino)-acetylamino]-azetidin-1-yl}-cyclohexyl)-benzoic acid methyl ester
CID 49763685
4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]-4-phenyl-pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid
CID 507613
4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-p-tolyl-propionylamino]-6-carbamoyl-hex-2-enoic acid, ethyl ester
CID 6478251
Methyl 2-[4-[[[1-(3,3,3-trifluoropropanoylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate
CID 11641218
Methyl 4-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]oxymethyl]benzoate
CID 16284294
methyl 4-[4-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-3-fluorophenyl]benzoate
CID 16746371
ethyl 2-[8-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]-8-azabicyclo[3.2.1]octan-3-yl]benzoate
CID 44296967

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-(4-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-(4-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 91895833) is [(2S,3S)-3-[4-(4-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-(4-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-(4-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is CCOC(=O)c1ccc(-c2ccc([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)cc1.
What is the InChIKey of [(2S,3S)-3-[4-(4-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is LAHCZTOWSCQBDF-JHVJFLLYSA-O. The full InChI is InChI=1S/C23H27FN2O3/c1-3-29-23(28)19-10-8-18(9-11-19)17-6-4-16(5-7-17)15(2)21(25)22(27)26-13-12-20(24)14-26/h4-11,15,20-21H,3,12-14,25H2,1-2H3/p+1/t15-,20-,21-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-(4-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-(4-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 399.49 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-(4-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).