ditert-butyl (2S)-2-(imidazole-1-carbonylamino)pentanedioate

C17H27N3O5 — CID 25194224

IUPACditert-butyl (2S)-2-(imidazole-1-carbonylamino)pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)n1ccnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O5/c1-16(2,3)24-13(21)8-7-12(14(22)25-17(4,5)6)19-15(23)20-10-9-18-11-20/h9-12H,7-8H2,1-6H3,(H,19,23)/t12-/m0/s1
InChIKeyIOYOMUARSVCYMB-LBPRGKRZSA-N
MW353.42 g/mol
LogP2.27
Rot. Bonds5

About ditert-butyl (2S)-2-(imidazole-1-carbonylamino)pentanedioate

ditert-butyl (2S)-2-(imidazole-1-carbonylamino)pentanedioate (PubChem CID 25194224) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is ditert-butyl (2S)-2-(imidazole-1-carbonylamino)pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-(imidazole-1-carbonylamino)pentanedioate
PubChem CID25194224
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Nameditert-butyl (2S)-2-(imidazole-1-carbonylamino)pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)n1ccnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O5/c1-16(2,3)24-13(21)8-7-12(14(22)25-17(4,5)6)19-15(23)20-10-9-18-11-20/h9-12H,7-8H2,1-6H3,(H,19,23)/t12-/m0/s1
InChIKeyIOYOMUARSVCYMB-LBPRGKRZSA-N
XLogP2.27
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-(imidazole-1-carbonylamino)pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-(imidazole-1-carbonylamino)pentanedioate (CID 25194224) is ditert-butyl (2S)-2-(imidazole-1-carbonylamino)pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-(imidazole-1-carbonylamino)pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-(imidazole-1-carbonylamino)pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)n1ccnc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-(imidazole-1-carbonylamino)pentanedioate?
The InChIKey is IOYOMUARSVCYMB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-16(2,3)24-13(21)8-7-12(14(22)25-17(4,5)6)19-15(23)20-10-9-18-11-20/h9-12H,7-8H2,1-6H3,(H,19,23)/t12-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-(imidazole-1-carbonylamino)pentanedioate?
ditert-butyl (2S)-2-(imidazole-1-carbonylamino)pentanedioate has a molecular weight of 353.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-(imidazole-1-carbonylamino)pentanedioate is sourced from PubChem (CID 25194224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).