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

C17H28N5O4+ — CID 146674485

IUPACtert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate
SMILESC[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CC[NH2+]CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27N5O4/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)/p+1/t10-/m0/s1
InChIKeyVUNYTIFQAFQSEP-JTQLQIEISA-O
MW366.44 g/mol
LogP-0.67
Rot. Bonds5

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

tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate (PubChem CID 146674485) has the molecular formula C17H28N5O4+ and a molecular weight of 366.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate
PubChem CID146674485
Molecular FormulaC17H28N5O4+
Molecular Weight366.44 g/mol
Exact Mass366.21
IUPAC Nametert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate
SMILESC[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CC[NH2+]CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27N5O4/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)/p+1/t10-/m0/s1
InChIKeyVUNYTIFQAFQSEP-JTQLQIEISA-O
XLogP-0.67
TPSA129.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 5-0.67
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?
The IUPAC name of tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate (CID 146674485) is tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate is C[C@H](NC(=O)c1nc[nH]c1C(=O)NC1CC[NH2+]CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate?
The InChIKey is VUNYTIFQAFQSEP-JTQLQIEISA-O. The full InChI is InChI=1S/C17H27N5O4/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)/p+1/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?
tert-butyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate has a molecular weight of 366.44 g/mol, XLogP of -0.67, 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 is sourced from PubChem (CID 146674485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).