ditert-butyl (2S)-2-[(3-methylimidazol-3-ium-1-carbonyl)amino]pentanedioate

C18H30N3O5+ — CID 25194452

IUPACditert-butyl (2S)-2-[(3-methylimidazol-3-ium-1-carbonyl)amino]pentanedioate
SMILESC[n+]1ccn(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H29N3O5/c1-17(2,3)25-14(22)9-8-13(15(23)26-18(4,5)6)19-16(24)21-11-10-20(7)12-21/h10-13H,8-9H2,1-7H3/p+1/t13-/m0/s1
InChIKeyBAKVDNLIZAETAF-ZDUSSCGKSA-O
MW368.45 g/mol
LogP1.70
Rot. Bonds5

About ditert-butyl (2S)-2-[(3-methylimidazol-3-ium-1-carbonyl)amino]pentanedioate

ditert-butyl (2S)-2-[(3-methylimidazol-3-ium-1-carbonyl)amino]pentanedioate (PubChem CID 25194452) has the molecular formula C18H30N3O5+ and a molecular weight of 368.45 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[(3-methylimidazol-3-ium-1-carbonyl)amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[(3-methylimidazol-3-ium-1-carbonyl)amino]pentanedioate
PubChem CID25194452
Molecular FormulaC18H30N3O5+
Molecular Weight368.45 g/mol
Exact Mass368.22
IUPAC Nameditert-butyl (2S)-2-[(3-methylimidazol-3-ium-1-carbonyl)amino]pentanedioate
SMILESC[n+]1ccn(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H29N3O5/c1-17(2,3)25-14(22)9-8-13(15(23)26-18(4,5)6)19-16(24)21-11-10-20(7)12-21/h10-13H,8-9H2,1-7H3/p+1/t13-/m0/s1
InChIKeyBAKVDNLIZAETAF-ZDUSSCGKSA-O
XLogP1.70
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[(3-methylimidazol-3-ium-1-carbonyl)amino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[(3-methylimidazol-3-ium-1-carbonyl)amino]pentanedioate (CID 25194452) is ditert-butyl (2S)-2-[(3-methylimidazol-3-ium-1-carbonyl)amino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[(3-methylimidazol-3-ium-1-carbonyl)amino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[(3-methylimidazol-3-ium-1-carbonyl)amino]pentanedioate is C[n+]1ccn(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of ditert-butyl (2S)-2-[(3-methylimidazol-3-ium-1-carbonyl)amino]pentanedioate?
The InChIKey is BAKVDNLIZAETAF-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H29N3O5/c1-17(2,3)25-14(22)9-8-13(15(23)26-18(4,5)6)19-16(24)21-11-10-20(7)12-21/h10-13H,8-9H2,1-7H3/p+1/t13-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[(3-methylimidazol-3-ium-1-carbonyl)amino]pentanedioate?
ditert-butyl (2S)-2-[(3-methylimidazol-3-ium-1-carbonyl)amino]pentanedioate has a molecular weight of 368.45 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[(3-methylimidazol-3-ium-1-carbonyl)amino]pentanedioate is sourced from PubChem (CID 25194452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).