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

C14H18BrNO4 — CID 60829055

IUPAC2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H18BrNO4/c1-4-9(2)16(8-13(17)18)14(19)10-5-6-12(20-3)11(15)7-10/h5-7,9H,4,8H2,1-3H3,(H,17,18)
InChIKeyAAAZGHVKAVWBFR-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.78
Rot. Bonds6

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

2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid (PubChem CID 60829055) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid
PubChem CID60829055
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H18BrNO4/c1-4-9(2)16(8-13(17)18)14(19)10-5-6-12(20-3)11(15)7-10/h5-7,9H,4,8H2,1-3H3,(H,17,18)
InChIKeyAAAZGHVKAVWBFR-UHFFFAOYSA-N
XLogP2.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide
CID 61025993
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-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 119955341
2-[butan-2-yl-(3,4-dimethylbenzoyl)amino]acetic acid
CID 60829898
ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate
CID 61021807
2-[butan-2-yl-(3-methoxybenzoyl)amino]acetic acid
CID 54925820
3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide
CID 63398339
3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-propan-2-ylbenzamide
CID 54942821
2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 60828869
2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid
CID 81283432

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid (CID 60829055) is 2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid?
The InChIKey is AAAZGHVKAVWBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-4-9(2)16(8-13(17)18)14(19)10-5-6-12(20-3)11(15)7-10/h5-7,9H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid?
2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid has a molecular weight of 344.21 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid is sourced from PubChem (CID 60829055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).