[(2S,3S)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C22H24BrF3N2O4 — CID 68699504

IUPAC[(2S,3S)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCC1(C(F)(F)F)C[C@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)O)c2cc(Br)ccc2O1
InChIInChI=1S/C22H24BrF3N2O4/c1-21(22(24,25)26)11-17(15-10-14(23)7-8-19(15)32-21)27-12-18(29)16(28-20(30)31)9-13-5-3-2-4-6-13/h2-8,10,16-18,27-29H,9,11-12H2,1H3,(H,30,31)/t16-,17-,18-,21?/m0/s1
InChIKeyKDDCRXCIQUWJPB-WDIFMUJUSA-N
MW517.34 g/mol
LogP4.42
Rot. Bonds7

About [(2S,3S)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(2S,3S)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 68699504) has the molecular formula C22H24BrF3N2O4 and a molecular weight of 517.34 g/mol. Its IUPAC name is [(2S,3S)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID68699504
Molecular FormulaC22H24BrF3N2O4
Molecular Weight517.34 g/mol
Exact Mass516.09
IUPAC Name[(2S,3S)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESCC1(C(F)(F)F)C[C@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)O)c2cc(Br)ccc2O1
InChIInChI=1S/C22H24BrF3N2O4/c1-21(22(24,25)26)11-17(15-10-14(23)7-8-19(15)32-21)27-12-18(29)16(28-20(30)31)9-13-5-3-2-4-6-13/h2-8,10,16-18,27-29H,9,11-12H2,1H3,(H,30,31)/t16-,17-,18-,21?/m0/s1
InChIKeyKDDCRXCIQUWJPB-WDIFMUJUSA-N
XLogP4.42
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.34
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [(2S,3S)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid with MolForge

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Related Compounds

[(3R)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid
CID 67305398
N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide
CID 154195489
N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 90254746
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[(4S)-6-(2,2,2-trifluoroethyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 67304855
N-[(2S,3R)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylimidazole-2-carboxamide
CID 90254690
N-[(2S,3S)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide
CID 90254908
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(4S)-6-(trifluoromethyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]-2-methoxyacetamide
CID 154190970
N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]propanamide
CID 16747233
N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 68698075
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(4S)-6-pyrrolidin-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 154298823
N-[(2S,3S)-4-[[(3S,4R)-6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide
CID 90254767
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[(4S)-6-thiophen-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 68697202

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 68699504) is [(2S,3S)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CC1(C(F)(F)F)C[C@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)O)c2cc(Br)ccc2O1.
What is the InChIKey of [(2S,3S)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is KDDCRXCIQUWJPB-WDIFMUJUSA-N. The full InChI is InChI=1S/C22H24BrF3N2O4/c1-21(22(24,25)26)11-17(15-10-14(23)7-8-19(15)32-21)27-12-18(29)16(28-20(30)31)9-13-5-3-2-4-6-13/h2-8,10,16-18,27-29H,9,11-12H2,1H3,(H,30,31)/t16-,17-,18-,21?/m0/s1.
What are the key properties of [(2S,3S)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
[(2S,3S)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 517.34 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-[[(4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 68699504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).