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

C16H26ClN5O4 — CID 24891750

IUPACtert-butyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride
SMILESC[C@H](NC(=O)c1nc[nH]c1C(=O)N1CC[NH2+]CC1)C(=O)OC(C)(C)C.[Cl-]
InChIInChI=1S/C16H25N5O4.ClH/c1-10(15(24)25-16(2,3)4)20-13(22)11-12(19-9-18-11)14(23)21-7-5-17-6-8-21;/h9-10,17H,5-8H2,1-4H3,(H,18,19)(H,20,22);1H/t10-;/m0./s1
InChIKeyYAWWTJWPAAXVGE-PPHPATTJSA-N
MW387.87 g/mol
LogP-4.11
Rot. Bonds4

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

tert-butyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride (PubChem CID 24891750) has the molecular formula C16H26ClN5O4 and a molecular weight of 387.87 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride
PubChem CID24891750
Molecular FormulaC16H26ClN5O4
Molecular Weight387.87 g/mol
Exact Mass387.17
IUPAC Nametert-butyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride
SMILESC[C@H](NC(=O)c1nc[nH]c1C(=O)N1CC[NH2+]CC1)C(=O)OC(C)(C)C.[Cl-]
InChIInChI=1S/C16H25N5O4.ClH/c1-10(15(24)25-16(2,3)4)20-13(22)11-12(19-9-18-11)14(23)21-7-5-17-6-8-21;/h9-10,17H,5-8H2,1-4H3,(H,18,19)(H,20,22);1H/t10-;/m0./s1
InChIKeyYAWWTJWPAAXVGE-PPHPATTJSA-N
XLogP-4.11
TPSA121.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 5-4.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride?
The IUPAC name of tert-butyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride (CID 24891750) is tert-butyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride.
What is the SMILES notation for tert-butyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride?
The canonical SMILES for tert-butyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride is C[C@H](NC(=O)c1nc[nH]c1C(=O)N1CC[NH2+]CC1)C(=O)OC(C)(C)C.[Cl-].
What is the InChIKey of tert-butyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride?
The InChIKey is YAWWTJWPAAXVGE-PPHPATTJSA-N. The full InChI is InChI=1S/C16H25N5O4.ClH/c1-10(15(24)25-16(2,3)4)20-13(22)11-12(19-9-18-11)14(23)21-7-5-17-6-8-21;/h9-10,17H,5-8H2,1-4H3,(H,18,19)(H,20,22);1H/t10-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride?
tert-butyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride has a molecular weight of 387.87 g/mol, XLogP of -4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride is sourced from PubChem (CID 24891750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).