4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate

C17H21F2NO5 — CID 68605004

IUPAC4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate
SMILESCOC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C17H21F2NO5/c1-17(2,3)25-15(22)9-13(16(23)24-4)20-14(21)7-10-5-11(18)8-12(19)6-10/h5-6,8,13H,7,9H2,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyROVUGHGYLBXWDC-ZDUSSCGKSA-N
MW357.35 g/mol
LogP1.90
Rot. Bonds6

About 4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate

4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate (PubChem CID 68605004) has the molecular formula C17H21F2NO5 and a molecular weight of 357.35 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate
PubChem CID68605004
Molecular FormulaC17H21F2NO5
Molecular Weight357.35 g/mol
Exact Mass357.14
IUPAC Name4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate
SMILESCOC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C17H21F2NO5/c1-17(2,3)25-15(22)9-13(16(23)24-4)20-14(21)7-10-5-11(18)8-12(19)6-10/h5-6,8,13H,7,9H2,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyROVUGHGYLBXWDC-ZDUSSCGKSA-N
XLogP1.90
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate
CID 163198765
tert-butyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]anilino)acetate
CID 22894934
tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate
CID 139880900
methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170790955
methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 67370692
(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate
CID 158755602
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid
CID 90981057
methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22491961
tert-butyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-2-phenylacetate
CID 2956
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778
tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate
CID 54258819

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate (CID 68605004) is 4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate is COC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate?
The InChIKey is ROVUGHGYLBXWDC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21F2NO5/c1-17(2,3)25-15(22)9-13(16(23)24-4)20-14(21)7-10-5-11(18)8-12(19)6-10/h5-6,8,13H,7,9H2,1-4H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate?
4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate has a molecular weight of 357.35 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate is sourced from PubChem (CID 68605004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).