methyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate

C21H22N2O5 — CID 108806000

IUPACmethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)NC(=O)Cc1noc2cc(C)cc(C)c12
InChIInChI=1S/C21H22N2O5/c1-12-8-13(2)20-16(23-28-18(20)9-12)11-19(25)22-17(21(26)27-3)10-14-4-6-15(24)7-5-14/h4-9,17,24H,10-11H2,1-3H3,(H,22,25)
InChIKeyHUYNLWFZXRGHCH-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.59
Rot. Bonds6

About methyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate

methyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 108806000) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID108806000
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namemethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)NC(=O)Cc1noc2cc(C)cc(C)c12
InChIInChI=1S/C21H22N2O5/c1-12-8-13(2)20-16(23-28-18(20)9-12)11-19(25)22-17(21(26)27-3)10-14-4-6-15(24)7-5-14/h4-9,17,24H,10-11H2,1-3H3,(H,22,25)
InChIKeyHUYNLWFZXRGHCH-UHFFFAOYSA-N
XLogP2.59
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 108806159
ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108794230
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
ethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108806024
2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 77250264
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 23453623
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]propanoate
CID 67353753
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 132525825

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 108806000) is methyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)C(Cc1ccc(O)cc1)NC(=O)Cc1noc2cc(C)cc(C)c12.
What is the InChIKey of methyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is HUYNLWFZXRGHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-12-8-13(2)20-16(23-28-18(20)9-12)11-19(25)22-17(21(26)27-3)10-14-4-6-15(24)7-5-14/h4-9,17,24H,10-11H2,1-3H3,(H,22,25).
What are the key properties of methyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate?
methyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 382.42 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 108806000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).