tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride

C17H28ClN5O4 — CID 24891746

IUPACtert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride
SMILESC[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CC[NH2+]CC1)C(=O)OC(C)(C)C.[Cl-]
InChIInChI=1S/C17H27N5O4.ClH/c1-10(16(25)26-17(2,3)4)21-14(23)12-13(20-9-19-12)15(24)22-11-5-7-18-8-6-11;/h9-11,18H,5-8H2,1-4H3,(H,19,20)(H,21,23)(H,22,24);1H/t10-;/m0./s1
InChIKeyCCQNKDNRXKOBGF-PPHPATTJSA-N
MW401.90 g/mol
LogP-3.67
Rot. Bonds5

About tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride

tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride (PubChem CID 24891746) has the molecular formula C17H28ClN5O4 and a molecular weight of 401.90 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride
PubChem CID24891746
Molecular FormulaC17H28ClN5O4
Molecular Weight401.90 g/mol
Exact Mass401.18
IUPAC Nametert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride
SMILESC[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CC[NH2+]CC1)C(=O)OC(C)(C)C.[Cl-]
InChIInChI=1S/C17H27N5O4.ClH/c1-10(16(25)26-17(2,3)4)21-14(23)12-13(20-9-19-12)15(24)22-11-5-7-18-8-6-11;/h9-11,18H,5-8H2,1-4H3,(H,19,20)(H,21,23)(H,22,24);1H/t10-;/m0./s1
InChIKeyCCQNKDNRXKOBGF-PPHPATTJSA-N
XLogP-3.67
TPSA129.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 5-3.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride?
The IUPAC name of tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride (CID 24891746) is tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride.
What is the SMILES notation for tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride?
The canonical SMILES for tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride is C[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CC[NH2+]CC1)C(=O)OC(C)(C)C.[Cl-].
What is the InChIKey of tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride?
The InChIKey is CCQNKDNRXKOBGF-PPHPATTJSA-N. The full InChI is InChI=1S/C17H27N5O4.ClH/c1-10(16(25)26-17(2,3)4)21-14(23)12-13(20-9-19-12)15(24)22-11-5-7-18-8-6-11;/h9-11,18H,5-8H2,1-4H3,(H,19,20)(H,21,23)(H,22,24);1H/t10-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride?
tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride has a molecular weight of 401.90 g/mol, XLogP of -3.67, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride is sourced from PubChem (CID 24891746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).