3-[(4-butoxy-3-chloro-5-methoxybenzoyl)-methylamino]-2-methylpropanoic acid

C17H24ClNO5 — CID 122111871

IUPAC3-[(4-butoxy-3-chloro-5-methoxybenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCCCCOc1c(Cl)cc(C(=O)N(C)CC(C)C(=O)O)cc1OC
InChIInChI=1S/C17H24ClNO5/c1-5-6-7-24-15-13(18)8-12(9-14(15)23-4)16(20)19(3)10-11(2)17(21)22/h8-9,11H,5-7,10H2,1-4H3,(H,21,22)
InChIKeyHUNZRRAIGNPTDO-UHFFFAOYSA-N
MW357.83 g/mol
LogP3.32
Rot. Bonds9

About 3-[(4-butoxy-3-chloro-5-methoxybenzoyl)-methylamino]-2-methylpropanoic acid

3-[(4-butoxy-3-chloro-5-methoxybenzoyl)-methylamino]-2-methylpropanoic acid (PubChem CID 122111871) has the molecular formula C17H24ClNO5 and a molecular weight of 357.83 g/mol. Its IUPAC name is 3-[(4-butoxy-3-chloro-5-methoxybenzoyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-butoxy-3-chloro-5-methoxybenzoyl)-methylamino]-2-methylpropanoic acid
PubChem CID122111871
Molecular FormulaC17H24ClNO5
Molecular Weight357.83 g/mol
Exact Mass357.13
IUPAC Name3-[(4-butoxy-3-chloro-5-methoxybenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCCCCOc1c(Cl)cc(C(=O)N(C)CC(C)C(=O)O)cc1OC
InChIInChI=1S/C17H24ClNO5/c1-5-6-7-24-15-13(18)8-12(9-14(15)23-4)16(20)19(3)10-11(2)17(21)22/h8-9,11H,5-7,10H2,1-4H3,(H,21,22)
InChIKeyHUNZRRAIGNPTDO-UHFFFAOYSA-N
XLogP3.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-methoxy-N-methyl-4-(2-methylpropoxy)-N-(2-methylpropyl)benzamide
CID 134058516
3-chloro-N-[(4-fluorophenyl)methyl]-5-methoxy-N-methyl-4-propoxybenzamide
CID 112792591
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate
CID 7952399
2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)-methylamino]propanoic acid
CID 119208643
3-chloro-N-[(2-ethoxyphenyl)methyl]-5-methoxy-N-methyl-4-propoxybenzamide
CID 60526368
3-chloro-4-hexoxy-5-methoxybenzoyl chloride
CID 10063669
4-butoxy-3-chloro-5-methoxy-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119553771
1-[(4-butoxy-3-chloro-5-methoxybenzoyl)amino]-3-propan-2-ylthiourea
CID 7977955
4-butoxy-3-chloro-5-methoxy-N-(4-phenylphenyl)benzamide
CID 7969022
N-(2-aminopropyl)-3,4,5-trimethoxy-N-methylbenzamide
CID 63755028
2-methyl-3-[methyl-(2,4,5-trimethoxybenzoyl)amino]propanoic acid
CID 119228595
3-chloro-N,N-bis(cyanomethyl)-5-methoxy-4-propoxybenzamide
CID 78805821

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butoxy-3-chloro-5-methoxybenzoyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-butoxy-3-chloro-5-methoxybenzoyl)-methylamino]-2-methylpropanoic acid (CID 122111871) is 3-[(4-butoxy-3-chloro-5-methoxybenzoyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-butoxy-3-chloro-5-methoxybenzoyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-butoxy-3-chloro-5-methoxybenzoyl)-methylamino]-2-methylpropanoic acid is CCCCOc1c(Cl)cc(C(=O)N(C)CC(C)C(=O)O)cc1OC.
What is the InChIKey of 3-[(4-butoxy-3-chloro-5-methoxybenzoyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is HUNZRRAIGNPTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO5/c1-5-6-7-24-15-13(18)8-12(9-14(15)23-4)16(20)19(3)10-11(2)17(21)22/h8-9,11H,5-7,10H2,1-4H3,(H,21,22).
What are the key properties of 3-[(4-butoxy-3-chloro-5-methoxybenzoyl)-methylamino]-2-methylpropanoic acid?
3-[(4-butoxy-3-chloro-5-methoxybenzoyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 357.83 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butoxy-3-chloro-5-methoxybenzoyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122111871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).