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

C23H28F2N2O2S — CID 87644224

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide
SMILESCCc1ccc2c(c1)C(NC[C@@H](S)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCO2
InChIInChI=1S/C23H28F2N2O2S/c1-3-15-4-5-22-19(10-15)20(6-7-29-22)26-13-23(30)21(27-14(2)28)11-16-8-17(24)12-18(25)9-16/h4-5,8-10,12,20-21,23,26,30H,3,6-7,11,13H2,1-2H3,(H,27,28)/t20?,21-,23+/m0/s1
InChIKeyZFMSSJWSXHJMCR-CBWCPMJDSA-N
MW434.55 g/mol
LogP3.99
Rot. Bonds8

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide (PubChem CID 87644224) has the molecular formula C23H28F2N2O2S and a molecular weight of 434.55 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide
PubChem CID87644224
Molecular FormulaC23H28F2N2O2S
Molecular Weight434.55 g/mol
Exact Mass434.18
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide
SMILESCCc1ccc2c(c1)C(NC[C@@H](S)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCO2
InChIInChI=1S/C23H28F2N2O2S/c1-3-15-4-5-22-19(10-15)20(6-7-29-22)26-13-23(30)21(27-14(2)28)11-16-8-17(24)12-18(25)9-16/h4-5,8-10,12,20-21,23,26,30H,3,6-7,11,13H2,1-2H3,(H,27,28)/t20?,21-,23+/m0/s1
InChIKeyZFMSSJWSXHJMCR-CBWCPMJDSA-N
XLogP3.99
TPSA50.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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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,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-sulfanylbutan-2-yl]acetamide
CID 87645634
N-[(2S,3R)-4-[[(4R)-6-(cyclohexylmethyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-sulfanylbutan-2-yl]acetamide
CID 11663386
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,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-[(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
N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68536170
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid
CID 68534329
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 69471488

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide?
The IUPAC name of 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) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide is CCc1ccc2c(c1)C(NC[C@@H](S)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCO2.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide?
The InChIKey is ZFMSSJWSXHJMCR-CBWCPMJDSA-N. The full InChI is InChI=1S/C23H28F2N2O2S/c1-3-15-4-5-22-19(10-15)20(6-7-29-22)26-13-23(30)21(27-14(2)28)11-16-8-17(24)12-18(25)9-16/h4-5,8-10,12,20-21,23,26,30H,3,6-7,11,13H2,1-2H3,(H,27,28)/t20?,21-,23+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide has a molecular weight of 434.55 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide is sourced from PubChem (CID 87644224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).