methyl (2R)-2-[[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]amino]-4-phenylmethoxybutanoate

C27H26ClF2NO6S — CID 58950150

IUPACmethyl (2R)-2-[[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]amino]-4-phenylmethoxybutanoate
SMILESCOC(=O)[C@@H](CCOCc1ccccc1)N[C@H]1COc2c(F)ccc(F)c2[C@@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H26ClF2NO6S/c1-35-27(32)22(13-14-36-15-17-5-3-2-4-6-17)31-23-16-37-25-21(30)12-11-20(29)24(25)26(23)38(33,34)19-9-7-18(28)8-10-19/h2-12,22-23,26,31H,13-16H2,1H3/t22-,23+,26-/m1/s1
InChIKeySIMXCMACAQMHNG-MVERNJQCSA-N
MW566.02 g/mol
LogP4.63
Rot. Bonds10

About methyl (2R)-2-[[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]amino]-4-phenylmethoxybutanoate

methyl (2R)-2-[[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]amino]-4-phenylmethoxybutanoate (PubChem CID 58950150) has the molecular formula C27H26ClF2NO6S and a molecular weight of 566.02 g/mol. Its IUPAC name is methyl (2R)-2-[[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]amino]-4-phenylmethoxybutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]amino]-4-phenylmethoxybutanoate
PubChem CID58950150
Molecular FormulaC27H26ClF2NO6S
Molecular Weight566.02 g/mol
Exact Mass565.11
IUPAC Namemethyl (2R)-2-[[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]amino]-4-phenylmethoxybutanoate
SMILESCOC(=O)[C@@H](CCOCc1ccccc1)N[C@H]1COc2c(F)ccc(F)c2[C@@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H26ClF2NO6S/c1-35-27(32)22(13-14-36-15-17-5-3-2-4-6-17)31-23-16-37-25-21(30)12-11-20(29)24(25)26(23)38(33,34)19-9-7-18(28)8-10-19/h2-12,22-23,26,31H,13-16H2,1H3/t22-,23+,26-/m1/s1
InChIKeySIMXCMACAQMHNG-MVERNJQCSA-N
XLogP4.63
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.02
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]amino]-4-phenylmethoxybutanoate with MolForge

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Related Compounds

methyl 2-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-oxo-5-phenylmethoxypentanoate
CID 58950543
(3R,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-amine
CID 58950481
methyl (2S)-2-[[(3S,4R)-4-(4-chlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]-3-phenylpropanoate
CID 21006226
methyl 2-chloro-4-phenylmethoxybutanoate
CID 121009270
tert-butyl-[6-[4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]hexan-2-yloxy]-dimethylsilane
CID 151465022
methyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate
CID 63034786
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3673321
methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate
CID 1363556
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
methyl 3-hydroxy-2-(2-phenylmethoxyethyl)pentanoate
CID 134539051
methyl (2S)-2-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropanoate
CID 59131751
(2S)-2-acetamido-4-phenylmethoxybutanoic acid
CID 129322933

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]amino]-4-phenylmethoxybutanoate?
The IUPAC name of methyl (2R)-2-[[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]amino]-4-phenylmethoxybutanoate (CID 58950150) is methyl (2R)-2-[[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]amino]-4-phenylmethoxybutanoate.
What is the SMILES notation for methyl (2R)-2-[[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]amino]-4-phenylmethoxybutanoate?
The canonical SMILES for methyl (2R)-2-[[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]amino]-4-phenylmethoxybutanoate is COC(=O)[C@@H](CCOCc1ccccc1)N[C@H]1COc2c(F)ccc(F)c2[C@@H]1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2R)-2-[[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]amino]-4-phenylmethoxybutanoate?
The InChIKey is SIMXCMACAQMHNG-MVERNJQCSA-N. The full InChI is InChI=1S/C27H26ClF2NO6S/c1-35-27(32)22(13-14-36-15-17-5-3-2-4-6-17)31-23-16-37-25-21(30)12-11-20(29)24(25)26(23)38(33,34)19-9-7-18(28)8-10-19/h2-12,22-23,26,31H,13-16H2,1H3/t22-,23+,26-/m1/s1.
What are the key properties of methyl (2R)-2-[[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]amino]-4-phenylmethoxybutanoate?
methyl (2R)-2-[[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]amino]-4-phenylmethoxybutanoate has a molecular weight of 566.02 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dihydro-2H-chromen-3-yl]amino]-4-phenylmethoxybutanoate is sourced from PubChem (CID 58950150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).