ditert-butyl (2S,4S)-2-fluoro-4-[[4-(methylamino)benzoyl]amino]pentanedioate

C21H31FN2O5 — CID 10645245

IUPACditert-butyl (2S,4S)-2-fluoro-4-[[4-(methylamino)benzoyl]amino]pentanedioate
SMILESCNc1ccc(C(=O)N[C@@H](C[C@H](F)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H31FN2O5/c1-20(2,3)28-18(26)15(22)12-16(19(27)29-21(4,5)6)24-17(25)13-8-10-14(23-7)11-9-13/h8-11,15-16,23H,12H2,1-7H3,(H,24,25)/t15-,16-/m0/s1
InChIKeyWTDMWUYLVGPQSR-HOTGVXAUSA-N
MW410.49 g/mol
LogP3.24
Rot. Bonds7

About ditert-butyl (2S,4S)-2-fluoro-4-[[4-(methylamino)benzoyl]amino]pentanedioate

ditert-butyl (2S,4S)-2-fluoro-4-[[4-(methylamino)benzoyl]amino]pentanedioate (PubChem CID 10645245) has the molecular formula C21H31FN2O5 and a molecular weight of 410.49 g/mol. Its IUPAC name is ditert-butyl (2S,4S)-2-fluoro-4-[[4-(methylamino)benzoyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S,4S)-2-fluoro-4-[[4-(methylamino)benzoyl]amino]pentanedioate
PubChem CID10645245
Molecular FormulaC21H31FN2O5
Molecular Weight410.49 g/mol
Exact Mass410.22
IUPAC Nameditert-butyl (2S,4S)-2-fluoro-4-[[4-(methylamino)benzoyl]amino]pentanedioate
SMILESCNc1ccc(C(=O)N[C@@H](C[C@H](F)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H31FN2O5/c1-20(2,3)28-18(26)15(22)12-16(19(27)29-21(4,5)6)24-17(25)13-8-10-14(23-7)11-9-13/h8-11,15-16,23H,12H2,1-7H3,(H,24,25)/t15-,16-/m0/s1
InChIKeyWTDMWUYLVGPQSR-HOTGVXAUSA-N
XLogP3.24
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ditert-butyl (2S,4S)-2-fluoro-4-[[4-(methylamino)benzoyl]amino]pentanedioate with MolForge

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Related Compounds

ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
CID 67876922
tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate
CID 10564781
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 6737401
methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate
CID 9278088
tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
CID 125473444
(2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid
CID 169151189
tert-butyl 5,5,5-trifluoro-2-(methylamino)-4-(trifluoromethyl)pentanoate
CID 147993070
5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate
CID 46845578
ditert-butyl (2S)-2-[4-(trifluoromethyl)anilino]pentanedioate
CID 177395978
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4S)-2-fluoro-4-[[4-(methylamino)benzoyl]amino]pentanedioate?
The IUPAC name of ditert-butyl (2S,4S)-2-fluoro-4-[[4-(methylamino)benzoyl]amino]pentanedioate (CID 10645245) is ditert-butyl (2S,4S)-2-fluoro-4-[[4-(methylamino)benzoyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S,4S)-2-fluoro-4-[[4-(methylamino)benzoyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl (2S,4S)-2-fluoro-4-[[4-(methylamino)benzoyl]amino]pentanedioate is CNc1ccc(C(=O)N[C@@H](C[C@H](F)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ditert-butyl (2S,4S)-2-fluoro-4-[[4-(methylamino)benzoyl]amino]pentanedioate?
The InChIKey is WTDMWUYLVGPQSR-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H31FN2O5/c1-20(2,3)28-18(26)15(22)12-16(19(27)29-21(4,5)6)24-17(25)13-8-10-14(23-7)11-9-13/h8-11,15-16,23H,12H2,1-7H3,(H,24,25)/t15-,16-/m0/s1.
What are the key properties of ditert-butyl (2S,4S)-2-fluoro-4-[[4-(methylamino)benzoyl]amino]pentanedioate?
ditert-butyl (2S,4S)-2-fluoro-4-[[4-(methylamino)benzoyl]amino]pentanedioate has a molecular weight of 410.49 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4S)-2-fluoro-4-[[4-(methylamino)benzoyl]amino]pentanedioate is sourced from PubChem (CID 10645245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).