2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-butan-2-ylamino]acetic acid

C16H22N2O6 — CID 119954727

IUPAC2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ccc(OCC(N)=O)c(OC)c1
InChIInChI=1S/C16H22N2O6/c1-4-10(2)18(8-15(20)21)16(22)11-5-6-12(13(7-11)23-3)24-9-14(17)19/h5-7,10H,4,8-9H2,1-3H3,(H2,17,19)(H,20,21)
InChIKeyAGKXWZOVDKQERX-UHFFFAOYSA-N
MW338.36 g/mol
LogP0.88
Rot. Bonds9

About 2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-butan-2-ylamino]acetic acid

2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-butan-2-ylamino]acetic acid (PubChem CID 119954727) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-butan-2-ylamino]acetic acid
PubChem CID119954727
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ccc(OCC(N)=O)c(OC)c1
InChIInChI=1S/C16H22N2O6/c1-4-10(2)18(8-15(20)21)16(22)11-5-6-12(13(7-11)23-3)24-9-14(17)19/h5-7,10H,4,8-9H2,1-3H3,(H2,17,19)(H,20,21)
InChIKeyAGKXWZOVDKQERX-UHFFFAOYSA-N
XLogP0.88
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-(2-methylpropyl)amino]acetic acid
CID 119192734
2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid
CID 119954510
2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid
CID 60829055
2-[butan-2-yl-(3-cyclopentyloxy-4-methoxybenzoyl)amino]acetic acid
CID 120529887
2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 119955341
2-[butan-2-yl-(3,4-dimethylbenzoyl)amino]acetic acid
CID 60829898
4-(2-amino-2-oxoethoxy)-3-methoxybenzamide
CID 47120011
2-[butan-2-yl-(3-methoxybenzoyl)amino]acetic acid
CID 54925820
2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-propan-2-ylamino]acetic acid
CID 120518167
4-(2-amino-2-oxoethoxy)-N-cyclopropyl-3-methoxy-N-methylbenzamide
CID 47414265
(2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid
CID 119237902
2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid
CID 81283432

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-butan-2-ylamino]acetic acid (CID 119954727) is 2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1ccc(OCC(N)=O)c(OC)c1.
What is the InChIKey of 2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-butan-2-ylamino]acetic acid?
The InChIKey is AGKXWZOVDKQERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-4-10(2)18(8-15(20)21)16(22)11-5-6-12(13(7-11)23-3)24-9-14(17)19/h5-7,10H,4,8-9H2,1-3H3,(H2,17,19)(H,20,21).
What are the key properties of 2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-butan-2-ylamino]acetic acid?
2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-butan-2-ylamino]acetic acid has a molecular weight of 338.36 g/mol, XLogP of 0.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-butan-2-ylamino]acetic acid is sourced from PubChem (CID 119954727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).