3-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-2,2-dimethylpropanoic acid

C18H26ClNO5 — CID 119249590

IUPAC3-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-2,2-dimethylpropanoic acid
SMILESCOc1cc(C(=O)NCC(C)(C)C(=O)O)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C18H26ClNO5/c1-11(2)6-7-25-15-13(19)8-12(9-14(15)24-5)16(21)20-10-18(3,4)17(22)23/h8-9,11H,6-7,10H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyCDEQVBJTURKUDN-UHFFFAOYSA-N
MW371.86 g/mol
LogP3.61
Rot. Bonds9

About 3-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-2,2-dimethylpropanoic acid

3-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 119249590) has the molecular formula C18H26ClNO5 and a molecular weight of 371.86 g/mol. Its IUPAC name is 3-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-2,2-dimethylpropanoic acid
PubChem CID119249590
Molecular FormulaC18H26ClNO5
Molecular Weight371.86 g/mol
Exact Mass371.15
IUPAC Name3-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-2,2-dimethylpropanoic acid
SMILESCOc1cc(C(=O)NCC(C)(C)C(=O)O)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C18H26ClNO5/c1-11(2)6-7-25-15-13(19)8-12(9-14(15)24-5)16(21)20-10-18(3,4)17(22)23/h8-9,11H,6-7,10H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyCDEQVBJTURKUDN-UHFFFAOYSA-N
XLogP3.61
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide;hydrochloride
CID 120508088
3-chloro-4,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 26253252
3-chloro-5-methoxy-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide
CID 31288260
3-chloro-N-[2-(4-fluorophenyl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide
CID 18268789
3-chloro-N-[2-(3-hydroxyphenyl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide
CID 52792141
3-chloro-5-methoxy-4-(3-methylbutoxy)-N-[4-(methylcarbamoylamino)phenyl]benzamide
CID 55521138
3-chloro-5-methoxy-4-(3-methylbutoxy)-N-(2-methylphenyl)benzamide
CID 27167034
3-chloro-5-methoxy-N-(2-methoxy-5-methylphenyl)-4-(3-methylbutoxy)benzamide
CID 26414165
N-(2-amino-2-ethylbutyl)-3-chloro-5-methoxy-4-propoxybenzamide
CID 119642923
3-chloro-N-(2-hydroxypropyl)-5-methoxy-4-propoxybenzamide
CID 78856166
N-(5-amino-2-methylphenyl)-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide
CID 120568985
N-(2-amino-5-methoxyphenyl)-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide
CID 119421506

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-2,2-dimethylpropanoic acid (CID 119249590) is 3-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-2,2-dimethylpropanoic acid is COc1cc(C(=O)NCC(C)(C)C(=O)O)cc(Cl)c1OCCC(C)C.
What is the InChIKey of 3-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is CDEQVBJTURKUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO5/c1-11(2)6-7-25-15-13(19)8-12(9-14(15)24-5)16(21)20-10-18(3,4)17(22)23/h8-9,11H,6-7,10H2,1-5H3,(H,20,21)(H,22,23).
What are the key properties of 3-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-2,2-dimethylpropanoic acid?
3-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 371.86 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119249590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).