N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

C23H28F2N2O4 — CID 58909297

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1ccc2c(c1)[C@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)[C@H](O)CO2
InChIInChI=1S/C23H28F2N2O4/c1-3-14-4-5-22-18(8-14)23(21(30)12-31-22)26-11-20(29)19(27-13(2)28)9-15-6-16(24)10-17(25)7-15/h4-8,10,19-21,23,26,29-30H,3,9,11-12H2,1-2H3,(H,27,28)/t19-,20+,21+,23-/m0/s1
InChIKeyYIALBNNGFNWKFH-GNXKAVGDSA-N
MW434.48 g/mol
LogP2.02
Rot. Bonds8

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 58909297) has the molecular formula C23H28F2N2O4 and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID58909297
Molecular FormulaC23H28F2N2O4
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1ccc2c(c1)[C@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)[C@H](O)CO2
InChIInChI=1S/C23H28F2N2O4/c1-3-14-4-5-22-18(8-14)23(21(30)12-31-22)26-11-20(29)19(27-13(2)28)9-15-6-16(24)10-17(25)7-15/h4-8,10,19-21,23,26,29-30H,3,9,11-12H2,1-2H3,(H,27,28)/t19-,20+,21+,23-/m0/s1
InChIKeyYIALBNNGFNWKFH-GNXKAVGDSA-N
XLogP2.02
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide with MolForge

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Related Compounds

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 10319857
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide
CID 87644224
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 68534506
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(5R)-3-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68538482
N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 59129130
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-ethylspiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68695071
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxybutan-2-yl]-N'-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]butanediamide
CID 87848968
N-[(2S,3R)-4-[[(4S)-6-(3,3-difluoro-2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 71814504
methyl (2R)-3-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 150555067
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]acetamide
CID 68667937
N-[4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1-(3-fluoro-5-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide
CID 11546117
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[2-ethyl-5-(trifluoromethyl)-9H-fluoren-9-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68538559

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (CID 58909297) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is CCc1ccc2c(c1)[C@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)[C@H](O)CO2.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is YIALBNNGFNWKFH-GNXKAVGDSA-N. The full InChI is InChI=1S/C23H28F2N2O4/c1-3-14-4-5-22-18(8-14)23(21(30)12-31-22)26-11-20(29)19(27-13(2)28)9-15-6-16(24)10-17(25)7-15/h4-8,10,19-21,23,26,29-30H,3,9,11-12H2,1-2H3,(H,27,28)/t19-,20+,21+,23-/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 434.48 g/mol, XLogP of 2.02, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 58909297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).