CID 167131088

C24H30F2NO2S- — CID 167131088

IUPAC—
SMILESC#[S-](N[C@@H](CC(=O)OCC)c1cc(-c2c(C)cccc2C)cc(F)c1F)C(C)(C)C
InChIInChI=1S/C24H30F2NO2S/c1-8-29-21(28)14-20(27-30(7)24(4,5)6)18-12-17(13-19(25)23(18)26)22-15(2)10-9-11-16(22)3/h7,9-13,20,27H,8,14H2,1-6H3/q-1/t20-/m0/s1
InChIKeyOBNGWJNQDGGQKQ-FQEVSTJZSA-N
MW434.57 g/mol
LogP5.75
Rot. Bonds6

About CID 167131088

CID 167131088 (PubChem CID 167131088) has the molecular formula C24H30F2NO2S- and a molecular weight of 434.57 g/mol.

Molecular Properties

Compound NameCID 167131088
PubChem CID167131088
Molecular FormulaC24H30F2NO2S-
Molecular Weight434.57 g/mol
Exact Mass434.20
IUPAC Name—
SMILESC#[S-](N[C@@H](CC(=O)OCC)c1cc(-c2c(C)cccc2C)cc(F)c1F)C(C)(C)C
InChIInChI=1S/C24H30F2NO2S/c1-8-29-21(28)14-20(27-30(7)24(4,5)6)18-12-17(13-19(25)23(18)26)22-15(2)10-9-11-16(22)3/h7,9-13,20,27H,8,14H2,1-6H3/q-1/t20-/m0/s1
InChIKeyOBNGWJNQDGGQKQ-FQEVSTJZSA-N
XLogP5.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride
CID 168984502
ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate
CID 163484354
ethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate
CID 161436729
ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate
CID 171825641
ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171826263
ethyl (3S)-3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[(2S)-2-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-ylcarbamoyl)-4-methylpentanoyl]amino]propanoate
CID 178070212
ethyl (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride
CID 156728439
ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate
CID 156728450
ethyl (3S)-3-[[(2S)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate
CID 178070200
ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate
CID 175002644
ethyl (3S)-3-[[2-(3-bromophenyl)-2-[5-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-6-methylphenyl)-3-(trifluoromethyl)phenyl]propanoate
CID 171826163
ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170001183

Frequently Asked Questions

What is the IUPAC name of CID 167131088?
The IUPAC name of CID 167131088 (CID 167131088) is not available.
What is the SMILES notation for CID 167131088?
The canonical SMILES for CID 167131088 is C#[S-](N[C@@H](CC(=O)OCC)c1cc(-c2c(C)cccc2C)cc(F)c1F)C(C)(C)C.
What is the InChIKey of CID 167131088?
The InChIKey is OBNGWJNQDGGQKQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30F2NO2S/c1-8-29-21(28)14-20(27-30(7)24(4,5)6)18-12-17(13-19(25)23(18)26)22-15(2)10-9-11-16(22)3/h7,9-13,20,27H,8,14H2,1-6H3/q-1/t20-/m0/s1.
What are the key properties of CID 167131088?
CID 167131088 has a molecular weight of 434.57 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167131088 is sourced from PubChem (CID 167131088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).