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

C20H26ClN5O4 — CID 56603522

IUPACbenzyl (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)OCc1ccccc1.[Cl-]
InChIInChI=1S/C20H25N5O4.ClH/c1-13(20(28)29-11-14-5-3-2-4-6-14)24-18(26)16-17(23-12-22-16)19(27)25-15-7-9-21-10-8-15;/h2-6,12-13,15,21H,7-11H2,1H3,(H,22,23)(H,24,26)(H,25,27);1H/t13-;/m0./s1
InChIKeyOIWFAQFXSSHCIC-ZOWNYOTGSA-N
MW435.91 g/mol
LogP-3.27
Rot. Bonds7

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

benzyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride (PubChem CID 56603522) has the molecular formula C20H26ClN5O4 and a molecular weight of 435.91 g/mol. Its IUPAC name is benzyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride.

Molecular Properties

Compound Namebenzyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride
PubChem CID56603522
Molecular FormulaC20H26ClN5O4
Molecular Weight435.91 g/mol
Exact Mass435.17
IUPAC Namebenzyl (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)OCc1ccccc1.[Cl-]
InChIInChI=1S/C20H25N5O4.ClH/c1-13(20(28)29-11-14-5-3-2-4-6-14)24-18(26)16-17(23-12-22-16)19(27)25-15-7-9-21-10-8-15;/h2-6,12-13,15,21H,7-11H2,1H3,(H,22,23)(H,24,26)(H,25,27);1H/t13-;/m0./s1
InChIKeyOIWFAQFXSSHCIC-ZOWNYOTGSA-N
XLogP-3.27
TPSA129.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 5-3.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride with MolForge

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Related Compounds

benzyl 2-[[4-[[(1S)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
CID 24789487
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CID 123711216
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
benzyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171356618
benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
CID 73319763
benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate
CID 10155562
benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
CID 102036636
benzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
CID 73319773
benzyl 2-(pyrrolidin-3-ylamino)propanoate
CID 19853358

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride?
The IUPAC name of benzyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride (CID 56603522) is benzyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride.
What is the SMILES notation for benzyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride?
The canonical SMILES for benzyl (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)OCc1ccccc1.[Cl-].
What is the InChIKey of benzyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride?
The InChIKey is OIWFAQFXSSHCIC-ZOWNYOTGSA-N. The full InChI is InChI=1S/C20H25N5O4.ClH/c1-13(20(28)29-11-14-5-3-2-4-6-14)24-18(26)16-17(23-12-22-16)19(27)25-15-7-9-21-10-8-15;/h2-6,12-13,15,21H,7-11H2,1H3,(H,22,23)(H,24,26)(H,25,27);1H/t13-;/m0./s1.
What are the key properties of benzyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride?
benzyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride has a molecular weight of 435.91 g/mol, XLogP of -3.27, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[5-(piperidin-1-ium-4-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]propanoate chloride is sourced from PubChem (CID 56603522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).