ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C21H38FNO6 — CID 58185188

IUPACditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](CCCF)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H38FNO6/c1-19(2,3)27-16(24)14(11-10-12-22)13-15(17(25)28-20(4,5)6)23-18(26)29-21(7,8)9/h14-15H,10-13H2,1-9H3,(H,23,26)/t14-,15-/m0/s1
InChIKeyJPGRLLWCZOYESP-GJZGRUSLSA-N
MW419.53 g/mol
LogP4.32
Rot. Bonds8

About ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 58185188) has the molecular formula C21H38FNO6 and a molecular weight of 419.53 g/mol. Its IUPAC name is ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID58185188
Molecular FormulaC21H38FNO6
Molecular Weight419.53 g/mol
Exact Mass419.27
IUPAC Nameditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](CCCF)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H38FNO6/c1-19(2,3)27-16(24)14(11-10-12-22)13-15(17(25)28-20(4,5)6)23-18(26)29-21(7,8)9/h14-15H,10-13H2,1-9H3,(H,23,26)/t14-,15-/m0/s1
InChIKeyJPGRLLWCZOYESP-GJZGRUSLSA-N
XLogP4.32
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(5R,7S)-8-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 122216767
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
(2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 87349721
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
CID 86686461
ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-sulfinooxypropyl)pentanedioate
CID 123309482
ditert-butyl (2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-methylsulfonyloxypropyl)pentanedioate
CID 88947618
methyl (2S,4S)-10-fluoro-4-(1-methoxyethenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate
CID 143896158
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate
CID 71249235
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 102004003

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 58185188) is ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CC(C)(C)OC(=O)N[C@@H](C[C@H](CCCF)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is JPGRLLWCZOYESP-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H38FNO6/c1-19(2,3)27-16(24)14(11-10-12-22)13-15(17(25)28-20(4,5)6)23-18(26)29-21(7,8)9/h14-15H,10-13H2,1-9H3,(H,23,26)/t14-,15-/m0/s1.
What are the key properties of ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 419.53 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 58185188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).