methyl (2R,3S)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-prop-2-enylamino]-3-hydroxybutanoate

C21H24FNO6S — CID 57292993

IUPACmethyl (2R,3S)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-prop-2-enylamino]-3-hydroxybutanoate
SMILESC=CCN([C@@H](C(=O)OC)[C@H](C)O)S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FNO6S/c1-4-13-23(20(15(2)24)21(25)28-3)30(26,27)19-11-9-18(10-12-19)29-14-16-5-7-17(22)8-6-16/h4-12,15,20,24H,1,13-14H2,2-3H3/t15-,20+/m0/s1
InChIKeyRNFJOCCTBMUWGK-MGPUTAFESA-N
MW437.49 g/mol
LogP2.50
Rot. Bonds10

About methyl (2R,3S)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-prop-2-enylamino]-3-hydroxybutanoate

methyl (2R,3S)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-prop-2-enylamino]-3-hydroxybutanoate (PubChem CID 57292993) has the molecular formula C21H24FNO6S and a molecular weight of 437.49 g/mol. Its IUPAC name is methyl (2R,3S)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-prop-2-enylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-prop-2-enylamino]-3-hydroxybutanoate
PubChem CID57292993
Molecular FormulaC21H24FNO6S
Molecular Weight437.49 g/mol
Exact Mass437.13
IUPAC Namemethyl (2R,3S)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-prop-2-enylamino]-3-hydroxybutanoate
SMILESC=CCN([C@@H](C(=O)OC)[C@H](C)O)S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FNO6S/c1-4-13-23(20(15(2)24)21(25)28-3)30(26,27)19-11-9-18(10-12-19)29-14-16-5-7-17(22)8-6-16/h4-12,15,20,24H,1,13-14H2,2-3H3/t15-,20+/m0/s1
InChIKeyRNFJOCCTBMUWGK-MGPUTAFESA-N
XLogP2.50
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-prop-2-enylamino]-3-hydroxybutanoate
CID 54275625
methyl 2-[4-[(4-fluorophenoxy)methyl]phenoxy]propanoate
CID 54068292
3-[(1-amino-2-hydroxy-3-methyl-1-oxobutan-2-yl)-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylamino]propanoic acid
CID 140997022
4-[(4-fluorophenyl)methoxy]benzenesulfonamide
CID 43342474
(1R)-1-[4-[(4-fluorophenyl)methoxy]phenyl]ethanol
CID 63364366
methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate
CID 10496158
methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-prop-2-enylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42679553
methyl 4-[(2S)-2-[benzenesulfonyl(prop-2-enyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141903
2-methylpropyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 82186361
(2S)-2-amino-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethyl]propanamide
CID 119317321
methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-methoxyheptanoate
CID 139937384
2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43901042

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-prop-2-enylamino]-3-hydroxybutanoate?
The IUPAC name of methyl (2R,3S)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-prop-2-enylamino]-3-hydroxybutanoate (CID 57292993) is methyl (2R,3S)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-prop-2-enylamino]-3-hydroxybutanoate.
What is the SMILES notation for methyl (2R,3S)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-prop-2-enylamino]-3-hydroxybutanoate?
The canonical SMILES for methyl (2R,3S)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-prop-2-enylamino]-3-hydroxybutanoate is C=CCN([C@@H](C(=O)OC)[C@H](C)O)S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of methyl (2R,3S)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-prop-2-enylamino]-3-hydroxybutanoate?
The InChIKey is RNFJOCCTBMUWGK-MGPUTAFESA-N. The full InChI is InChI=1S/C21H24FNO6S/c1-4-13-23(20(15(2)24)21(25)28-3)30(26,27)19-11-9-18(10-12-19)29-14-16-5-7-17(22)8-6-16/h4-12,15,20,24H,1,13-14H2,2-3H3/t15-,20+/m0/s1.
What are the key properties of methyl (2R,3S)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-prop-2-enylamino]-3-hydroxybutanoate?
methyl (2R,3S)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-prop-2-enylamino]-3-hydroxybutanoate has a molecular weight of 437.49 g/mol, XLogP of 2.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-prop-2-enylamino]-3-hydroxybutanoate is sourced from PubChem (CID 57292993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).