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

C19H24ClN5O4 — CID 24892509

IUPACbenzyl (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)OCc1ccccc1.[Cl-]
InChIInChI=1S/C19H23N5O4.ClH/c1-13(19(27)28-11-14-5-3-2-4-6-14)23-17(25)15-16(22-12-21-15)18(26)24-9-7-20-8-10-24;/h2-6,12-13,20H,7-11H2,1H3,(H,21,22)(H,23,25);1H/t13-;/m0./s1
InChIKeyYFVHEFKEEUMUIH-ZOWNYOTGSA-N
MW421.89 g/mol
LogP-3.71
Rot. Bonds6

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

benzyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride (PubChem CID 24892509) has the molecular formula C19H24ClN5O4 and a molecular weight of 421.89 g/mol. Its IUPAC name is benzyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride.

Molecular Properties

Compound Namebenzyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride
PubChem CID24892509
Molecular FormulaC19H24ClN5O4
Molecular Weight421.89 g/mol
Exact Mass421.15
IUPAC Namebenzyl (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)OCc1ccccc1.[Cl-]
InChIInChI=1S/C19H23N5O4.ClH/c1-13(19(27)28-11-14-5-3-2-4-6-14)23-17(25)15-16(22-12-21-15)18(26)24-9-7-20-8-10-24;/h2-6,12-13,20H,7-11H2,1H3,(H,21,22)(H,23,25);1H/t13-;/m0./s1
InChIKeyYFVHEFKEEUMUIH-ZOWNYOTGSA-N
XLogP-3.71
TPSA121.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 5-3.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride?
The IUPAC name of benzyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride (CID 24892509) is benzyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride.
What is the SMILES notation for benzyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride?
The canonical SMILES for benzyl (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)OCc1ccccc1.[Cl-].
What is the InChIKey of benzyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride?
The InChIKey is YFVHEFKEEUMUIH-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H23N5O4.ClH/c1-13(19(27)28-11-14-5-3-2-4-6-14)23-17(25)15-16(22-12-21-15)18(26)24-9-7-20-8-10-24;/h2-6,12-13,20H,7-11H2,1H3,(H,21,22)(H,23,25);1H/t13-;/m0./s1.
What are the key properties of benzyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride?
benzyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride has a molecular weight of 421.89 g/mol, XLogP of -3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride is sourced from PubChem (CID 24892509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).