2H-benzotriazol-5-ylmethyl (2R)-2-phenyl-2-(propanoylamino)acetate

C18H18N4O3 — CID 95598814

IUPAC2H-benzotriazol-5-ylmethyl (2R)-2-phenyl-2-(propanoylamino)acetate
SMILESCCC(=O)N[C@@H](C(=O)OCc1ccc2n[nH]nc2c1)c1ccccc1
InChIInChI=1S/C18H18N4O3/c1-2-16(23)19-17(13-6-4-3-5-7-13)18(24)25-11-12-8-9-14-15(10-12)21-22-20-14/h3-10,17H,2,11H2,1H3,(H,19,23)(H,20,21,22)/t17-/m1/s1
InChIKeyROSDXOUPQDCBGL-QGZVFWFLSA-N
MW338.37 g/mol
LogP2.27
Rot. Bonds6

About 2H-benzotriazol-5-ylmethyl (2R)-2-phenyl-2-(propanoylamino)acetate

2H-benzotriazol-5-ylmethyl (2R)-2-phenyl-2-(propanoylamino)acetate (PubChem CID 95598814) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2H-benzotriazol-5-ylmethyl (2R)-2-phenyl-2-(propanoylamino)acetate.

Molecular Properties

Compound Name2H-benzotriazol-5-ylmethyl (2R)-2-phenyl-2-(propanoylamino)acetate
PubChem CID95598814
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name2H-benzotriazol-5-ylmethyl (2R)-2-phenyl-2-(propanoylamino)acetate
SMILESCCC(=O)N[C@@H](C(=O)OCc1ccc2n[nH]nc2c1)c1ccccc1
InChIInChI=1S/C18H18N4O3/c1-2-16(23)19-17(13-6-4-3-5-7-13)18(24)25-11-12-8-9-14-15(10-12)21-22-20-14/h3-10,17H,2,11H2,1H3,(H,19,23)(H,20,21,22)/t17-/m1/s1
InChIKeyROSDXOUPQDCBGL-QGZVFWFLSA-N
XLogP2.27
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2H-benzotriazol-5-ylmethyl (2S)-2-ethoxy-2-phenylacetate
CID 95311717
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605
benzyl 2-(methoxyamino)-2-phenylacetate
CID 139697903
methyl 2-(4-hydroxyphenyl)-2-(propanoylamino)acetate
CID 10125222
methyl 2-phenyl-2-[(2-pyridin-4-ylacetyl)amino]acetate
CID 62109189
ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate
CID 102489983
methyl 2-[[2-(methylamino)acetyl]amino]-2-phenylacetate
CID 23654473
(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-2-phenylacetamide
CID 42377162
phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 46946616
methyl 2-(3-methylpentanoylamino)-2-phenylacetate
CID 85168075
methyl (2R)-2-[(4-oxo-4-phenylbutanoyl)amino]-2-phenylacetate
CID 95288517
methyl 2-(2-aminopentanoylamino)-2-phenylacetate
CID 62111189

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-ylmethyl (2R)-2-phenyl-2-(propanoylamino)acetate?
The IUPAC name of 2H-benzotriazol-5-ylmethyl (2R)-2-phenyl-2-(propanoylamino)acetate (CID 95598814) is 2H-benzotriazol-5-ylmethyl (2R)-2-phenyl-2-(propanoylamino)acetate.
What is the SMILES notation for 2H-benzotriazol-5-ylmethyl (2R)-2-phenyl-2-(propanoylamino)acetate?
The canonical SMILES for 2H-benzotriazol-5-ylmethyl (2R)-2-phenyl-2-(propanoylamino)acetate is CCC(=O)N[C@@H](C(=O)OCc1ccc2n[nH]nc2c1)c1ccccc1.
What is the InChIKey of 2H-benzotriazol-5-ylmethyl (2R)-2-phenyl-2-(propanoylamino)acetate?
The InChIKey is ROSDXOUPQDCBGL-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-2-16(23)19-17(13-6-4-3-5-7-13)18(24)25-11-12-8-9-14-15(10-12)21-22-20-14/h3-10,17H,2,11H2,1H3,(H,19,23)(H,20,21,22)/t17-/m1/s1.
What are the key properties of 2H-benzotriazol-5-ylmethyl (2R)-2-phenyl-2-(propanoylamino)acetate?
2H-benzotriazol-5-ylmethyl (2R)-2-phenyl-2-(propanoylamino)acetate has a molecular weight of 338.37 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-ylmethyl (2R)-2-phenyl-2-(propanoylamino)acetate is sourced from PubChem (CID 95598814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).