benzyl-(carboxymethyl)-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium

C18H23N4O5+ — CID 117071801

IUPACbenzyl-(carboxymethyl)-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[NH+](CC(=O)O)Cc1ccccc1
InChIInChI=1S/C18H22N4O5/c1-27-18(26)15(7-14-8-19-12-20-14)21-16(23)10-22(11-17(24)25)9-13-5-3-2-4-6-13/h2-6,8,12,15H,7,9-11H2,1H3,(H,19,20)(H,21,23)(H,24,25)/p+1/t15-/m0/s1
InChIKeyVJXRDRMNYWCCEG-HNNXBMFYSA-O
MW375.41 g/mol
LogP-1.22
Rot. Bonds10

About benzyl-(carboxymethyl)-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium

benzyl-(carboxymethyl)-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium (PubChem CID 117071801) has the molecular formula C18H23N4O5+ and a molecular weight of 375.41 g/mol. Its IUPAC name is benzyl-(carboxymethyl)-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Namebenzyl-(carboxymethyl)-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium
PubChem CID117071801
Molecular FormulaC18H23N4O5+
Molecular Weight375.41 g/mol
Exact Mass375.17
IUPAC Namebenzyl-(carboxymethyl)-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[NH+](CC(=O)O)Cc1ccccc1
InChIInChI=1S/C18H22N4O5/c1-27-18(26)15(7-14-8-19-12-20-14)21-16(23)10-22(11-17(24)25)9-13-5-3-2-4-6-13/h2-6,8,12,15H,7,9-11H2,1H3,(H,19,20)(H,21,23)(H,24,25)/p+1/t15-/m0/s1
InChIKeyVJXRDRMNYWCCEG-HNNXBMFYSA-O
XLogP-1.22
TPSA125.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl-(carboxymethyl)-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium?
The IUPAC name of benzyl-(carboxymethyl)-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium (CID 117071801) is benzyl-(carboxymethyl)-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium.
What is the SMILES notation for benzyl-(carboxymethyl)-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium?
The canonical SMILES for benzyl-(carboxymethyl)-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium is COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[NH+](CC(=O)O)Cc1ccccc1.
What is the InChIKey of benzyl-(carboxymethyl)-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium?
The InChIKey is VJXRDRMNYWCCEG-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H22N4O5/c1-27-18(26)15(7-14-8-19-12-20-14)21-16(23)10-22(11-17(24)25)9-13-5-3-2-4-6-13/h2-6,8,12,15H,7,9-11H2,1H3,(H,19,20)(H,21,23)(H,24,25)/p+1/t15-/m0/s1.
What are the key properties of benzyl-(carboxymethyl)-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium?
benzyl-(carboxymethyl)-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium has a molecular weight of 375.41 g/mol, XLogP of -1.22, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(carboxymethyl)-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 117071801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).