2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid

C16H23NO6 — CID 119955341

IUPAC2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H23NO6/c1-6-10(2)17(9-14(18)19)16(20)11-7-12(21-3)15(23-5)13(8-11)22-4/h7-8,10H,6,9H2,1-5H3,(H,18,19)
InChIKeyKCCBKQBQOCSSTJ-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.04
Rot. Bonds8

About 2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid

2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid (PubChem CID 119955341) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
PubChem CID119955341
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H23NO6/c1-6-10(2)17(9-14(18)19)16(20)11-7-12(21-3)15(23-5)13(8-11)22-4/h7-8,10H,6,9H2,1-5H3,(H,18,19)
InChIKeyKCCBKQBQOCSSTJ-UHFFFAOYSA-N
XLogP2.04
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide
CID 40584793
2-[butan-2-yl-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]acetic acid
CID 119954487
2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 60828869
2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid
CID 60829055
2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid
CID 119954510
2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-butan-2-ylamino]acetic acid
CID 119954727
2-[butan-2-yl-(3-cyclopentyloxy-4-methoxybenzoyl)amino]acetic acid
CID 120529887
2-[butan-2-yl-(3-methoxybenzoyl)amino]acetic acid
CID 54925820
2-[butan-2-yl-(3,4-dimethylbenzoyl)amino]acetic acid
CID 60829898
2-[cyclopropyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 94718590
2-[2-hydroxyethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 71370887
2-[butan-2-yl-(2-fluoro-6-methoxybenzoyl)amino]acetic acid
CID 65432054

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid (CID 119955341) is 2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid?
The InChIKey is KCCBKQBQOCSSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6/c1-6-10(2)17(9-14(18)19)16(20)11-7-12(21-3)15(23-5)13(8-11)22-4/h7-8,10H,6,9H2,1-5H3,(H,18,19).
What are the key properties of 2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid?
2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid has a molecular weight of 325.36 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid is sourced from PubChem (CID 119955341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).