3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid

C24H28N2O6 — CID 108792026

IUPAC3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)Cc2noc3cc(C)c(C)cc23)cc1OC
InChIInChI=1S/C24H28N2O6/c1-5-8-31-20-7-6-16(11-22(20)30-4)18(13-24(28)29)25-23(27)12-19-17-9-14(2)15(3)10-21(17)32-26-19/h6-7,9-11,18H,5,8,12-13H2,1-4H3,(H,25,27)(H,28,29)
InChIKeyIIZNDDOGYJLCDE-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.12
Rot. Bonds10

About 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid

3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid (PubChem CID 108792026) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid
PubChem CID108792026
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)Cc2noc3cc(C)c(C)cc23)cc1OC
InChIInChI=1S/C24H28N2O6/c1-5-8-31-20-7-6-16(11-22(20)30-4)18(13-24(28)29)25-23(27)12-19-17-9-14(2)15(3)10-21(17)32-26-19/h6-7,9-11,18H,5,8,12-13H2,1-4H3,(H,25,27)(H,28,29)
InChIKeyIIZNDDOGYJLCDE-UHFFFAOYSA-N
XLogP4.12
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid with MolForge

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Related Compounds

methyl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 46637103
3-(cyclopropanecarbonylamino)-3-(3-methoxy-4-propoxyphenyl)propanoic acid
CID 108796795
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 1271468
3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid
CID 108796972
3-(3-methoxy-4-propoxyphenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 108797098
(3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 7045094
3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 5121115
3-(3-methoxy-4-propoxyphenyl)hexanoic acid
CID 83958717
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-N-(4-hexoxyphenyl)acetamide
CID 108792083
3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 4190293
3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid
CID 119166962
N-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
CID 3658845

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid?
The IUPAC name of 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid (CID 108792026) is 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid?
The canonical SMILES for 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid is CCCOc1ccc(C(CC(=O)O)NC(=O)Cc2noc3cc(C)c(C)cc23)cc1OC.
What is the InChIKey of 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid?
The InChIKey is IIZNDDOGYJLCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-5-8-31-20-7-6-16(11-22(20)30-4)18(13-24(28)29)25-23(27)12-19-17-9-14(2)15(3)10-21(17)32-26-19/h6-7,9-11,18H,5,8,12-13H2,1-4H3,(H,25,27)(H,28,29).
What are the key properties of 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid?
3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid has a molecular weight of 440.50 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid is sourced from PubChem (CID 108792026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).