2-[[2-(butanoylamino)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid

C17H24N2O6 — CID 119197704

IUPAC2-[[2-(butanoylamino)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
SMILESCCCC(=O)NCC(=O)N(CC(=O)O)Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C17H24N2O6/c1-4-5-15(20)18-9-16(21)19(11-17(22)23)10-12-6-13(24-2)8-14(7-12)25-3/h6-8H,4-5,9-11H2,1-3H3,(H,18,20)(H,22,23)
InChIKeyULSYKHCSWHLMIR-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.03
Rot. Bonds10

About 2-[[2-(butanoylamino)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid

2-[[2-(butanoylamino)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid (PubChem CID 119197704) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[[2-(butanoylamino)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(butanoylamino)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
PubChem CID119197704
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name2-[[2-(butanoylamino)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
SMILESCCCC(=O)NCC(=O)N(CC(=O)O)Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C17H24N2O6/c1-4-5-15(20)18-9-16(21)19(11-17(22)23)10-12-6-13(24-2)8-14(7-12)25-3/h6-8H,4-5,9-11H2,1-3H3,(H,18,20)(H,22,23)
InChIKeyULSYKHCSWHLMIR-UHFFFAOYSA-N
XLogP1.03
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dimethoxyphenyl)methyl-(2-ethoxyacetyl)amino]acetic acid
CID 119197506
2-[(3,5-dimethoxyphenyl)methyl-[2-(3-methoxyphenyl)acetyl]amino]acetic acid
CID 119197685
2-[(3,5-dimethoxyphenyl)methyl-pent-4-enoylamino]acetic acid
CID 119197558
2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid
CID 119197642
2-[(3,5-dimethoxyphenyl)methyl-[3-(1,3-thiazol-2-yl)propanoyl]amino]acetic acid
CID 119197724
2-[(3,5-dimethoxyphenyl)methyl-(3-thiophen-3-ylpropanoyl)amino]acetic acid
CID 119197524
2-[(4,5-diethylfuran-2-carbonyl)-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
CID 120686230
2-[[2-(2,6-difluorophenyl)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
CID 120518105
2-[(3,4-dimethoxybenzoyl)-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
CID 119197682
2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid
CID 119197613
2-[(3,5-dimethoxyphenyl)methyl-[3-(oxan-4-yloxy)propanoyl]amino]acetic acid
CID 120518117
2-[(3,5-dimethoxyphenyl)methyl-(furan-3-carbonyl)amino]acetic acid
CID 119197732

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(butanoylamino)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[2-(butanoylamino)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid (CID 119197704) is 2-[[2-(butanoylamino)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(butanoylamino)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(butanoylamino)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid is CCCC(=O)NCC(=O)N(CC(=O)O)Cc1cc(OC)cc(OC)c1.
What is the InChIKey of 2-[[2-(butanoylamino)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid?
The InChIKey is ULSYKHCSWHLMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-4-5-15(20)18-9-16(21)19(11-17(22)23)10-12-6-13(24-2)8-14(7-12)25-3/h6-8H,4-5,9-11H2,1-3H3,(H,18,20)(H,22,23).
What are the key properties of 2-[[2-(butanoylamino)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid?
2-[[2-(butanoylamino)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid has a molecular weight of 352.39 g/mol, XLogP of 1.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(butanoylamino)acetyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 119197704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).