methyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate

C18H18N4O4 — CID 9085092

IUPACmethyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)NC(=O)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C18H18N4O4/c1-26-18(25)15(11-23)19-17(24)13-8-6-12(7-9-13)10-22-16-5-3-2-4-14(16)20-21-22/h2-9,15,23H,10-11H2,1H3,(H,19,24)/t15-/m1/s1
InChIKeyDLQCSJZZDQDFEI-OAHLLOKOSA-N
MW354.37 g/mol
LogP0.74
Rot. Bonds6

About methyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate

methyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate (PubChem CID 9085092) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is methyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate
PubChem CID9085092
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Namemethyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)NC(=O)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C18H18N4O4/c1-26-18(25)15(11-23)19-17(24)13-8-6-12(7-9-13)10-22-16-5-3-2-4-14(16)20-21-22/h2-9,15,23H,10-11H2,1H3,(H,19,24)/t15-/m1/s1
InChIKeyDLQCSJZZDQDFEI-OAHLLOKOSA-N
XLogP0.74
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide
CID 51883561
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4-(benzotriazol-1-ylmethyl)-N-(2-methylphenyl)benzamide
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methyl 2-acetamido-3-(benzotriazol-1-yl)propanoate
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4-(benzotriazol-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]benzamide
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4-(benzotriazol-1-ylmethyl)-N-pyridin-4-ylbenzamide
CID 27700431
4-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 43060750
4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide
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4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 46464969
[4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium
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4-(benzotriazol-1-ylmethyl)-N-[2-(4-methylphenoxy)ethyl]benzamide
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[4-(benzotriazol-1-ylmethyl)phenyl] acetate
CID 89269393

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate (CID 9085092) is methyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate is COC(=O)[C@@H](CO)NC(=O)c1ccc(Cn2nnc3ccccc32)cc1.
What is the InChIKey of methyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate?
The InChIKey is DLQCSJZZDQDFEI-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-26-18(25)15(11-23)19-17(24)13-8-6-12(7-9-13)10-22-16-5-3-2-4-14(16)20-21-22/h2-9,15,23H,10-11H2,1H3,(H,19,24)/t15-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate?
methyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate has a molecular weight of 354.37 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 9085092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).