methyl 4-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-oxobutanoate

C19H25FN2O7 — CID 163132528

IUPACmethyl 4-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC[C@@H]1O[C@@H](CC(=O)NCc2ccc(F)cc2)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H25FN2O7/c1-28-17(25)7-6-15(23)22-10-14-19(27)18(26)13(29-14)8-16(24)21-9-11-2-4-12(20)5-3-11/h2-5,13-14,18-19,26-27H,6-10H2,1H3,(H,21,24)(H,22,23)/t13-,14-,18-,19+/m0/s1
InChIKeyGRNAPZBCZLZIQV-KODHJQJWSA-N
MW412.41 g/mol
LogP-0.61
Rot. Bonds9

About methyl 4-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-oxobutanoate

methyl 4-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-oxobutanoate (PubChem CID 163132528) has the molecular formula C19H25FN2O7 and a molecular weight of 412.41 g/mol. Its IUPAC name is methyl 4-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-oxobutanoate
PubChem CID163132528
Molecular FormulaC19H25FN2O7
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC Namemethyl 4-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC[C@@H]1O[C@@H](CC(=O)NCc2ccc(F)cc2)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H25FN2O7/c1-28-17(25)7-6-15(23)22-10-14-19(27)18(26)13(29-14)8-16(24)21-9-11-2-4-12(20)5-3-11/h2-5,13-14,18-19,26-27H,6-10H2,1H3,(H,21,24)(H,22,23)/t13-,14-,18-,19+/m0/s1
InChIKeyGRNAPZBCZLZIQV-KODHJQJWSA-N
XLogP-0.61
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-oxobutanoate with MolForge

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Related Compounds

2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[[(2-methoxyacetyl)amino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 25390109
2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 40781621
N-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide
CID 162857829
2-[(2S,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 44716537
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 26744662
2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 26744664
2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 74451304
2-[(2R,3R,4S,5R)-5-(benzenesulfonamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 163153303
ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate
CID 60637699
2-[(2R,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide
CID 162797085
methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate
CID 94691458
N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-oxobutanoate (CID 163132528) is methyl 4-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-oxobutanoate is COC(=O)CCC(=O)NC[C@@H]1O[C@@H](CC(=O)NCc2ccc(F)cc2)[C@H](O)[C@@H]1O.
What is the InChIKey of methyl 4-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-oxobutanoate?
The InChIKey is GRNAPZBCZLZIQV-KODHJQJWSA-N. The full InChI is InChI=1S/C19H25FN2O7/c1-28-17(25)7-6-15(23)22-10-14-19(27)18(26)13(29-14)8-16(24)21-9-11-2-4-12(20)5-3-11/h2-5,13-14,18-19,26-27H,6-10H2,1H3,(H,21,24)(H,22,23)/t13-,14-,18-,19+/m0/s1.
What are the key properties of methyl 4-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-oxobutanoate?
methyl 4-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-oxobutanoate has a molecular weight of 412.41 g/mol, XLogP of -0.61, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methylamino]-4-oxobutanoate is sourced from PubChem (CID 163132528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).