2-methyl-4-[3-(4-methylpentan-2-yloxy)propanoylamino]benzoic acid

C17H25NO4 — CID 119240293

IUPAC2-methyl-4-[3-(4-methylpentan-2-yloxy)propanoylamino]benzoic acid
SMILESCc1cc(NC(=O)CCOC(C)CC(C)C)ccc1C(=O)O
InChIInChI=1S/C17H25NO4/c1-11(2)9-13(4)22-8-7-16(19)18-14-5-6-15(17(20)21)12(3)10-14/h5-6,10-11,13H,7-9H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyMVPGJJRLGOQJJV-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.47
Rot. Bonds8

About 2-methyl-4-[3-(4-methylpentan-2-yloxy)propanoylamino]benzoic acid

2-methyl-4-[3-(4-methylpentan-2-yloxy)propanoylamino]benzoic acid (PubChem CID 119240293) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-methyl-4-[3-(4-methylpentan-2-yloxy)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[3-(4-methylpentan-2-yloxy)propanoylamino]benzoic acid
PubChem CID119240293
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-methyl-4-[3-(4-methylpentan-2-yloxy)propanoylamino]benzoic acid
SMILESCc1cc(NC(=O)CCOC(C)CC(C)C)ccc1C(=O)O
InChIInChI=1S/C17H25NO4/c1-11(2)9-13(4)22-8-7-16(19)18-14-5-6-15(17(20)21)12(3)10-14/h5-6,10-11,13H,7-9H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyMVPGJJRLGOQJJV-UHFFFAOYSA-N
XLogP3.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2S)-4-methylpentan-2-yl]oxy-N-[3-(propanoylamino)phenyl]propanamide
CID 97050782
2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid
CID 119240384
3-[3-(4-methylpentan-2-yloxy)propanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196415
4-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid
CID 119240265
4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid
CID 119240331
4-[(2-amino-4-methoxybutanoyl)amino]-2-methylbenzoic acid
CID 62476287
2-methyl-4-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]benzoic acid
CID 119240314
N-(3-amino-4-methylphenyl)-2-(4-methylpentan-2-yloxy)acetamide
CID 43376679
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290
2-methoxy-4-(4-methoxypentanoylamino)benzoic acid
CID 107208767
4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
CID 103513243
2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid
CID 115326412

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(4-methylpentan-2-yloxy)propanoylamino]benzoic acid?
The IUPAC name of 2-methyl-4-[3-(4-methylpentan-2-yloxy)propanoylamino]benzoic acid (CID 119240293) is 2-methyl-4-[3-(4-methylpentan-2-yloxy)propanoylamino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[3-(4-methylpentan-2-yloxy)propanoylamino]benzoic acid?
The canonical SMILES for 2-methyl-4-[3-(4-methylpentan-2-yloxy)propanoylamino]benzoic acid is Cc1cc(NC(=O)CCOC(C)CC(C)C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[3-(4-methylpentan-2-yloxy)propanoylamino]benzoic acid?
The InChIKey is MVPGJJRLGOQJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-11(2)9-13(4)22-8-7-16(19)18-14-5-6-15(17(20)21)12(3)10-14/h5-6,10-11,13H,7-9H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-4-[3-(4-methylpentan-2-yloxy)propanoylamino]benzoic acid?
2-methyl-4-[3-(4-methylpentan-2-yloxy)propanoylamino]benzoic acid has a molecular weight of 307.39 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(4-methylpentan-2-yloxy)propanoylamino]benzoic acid is sourced from PubChem (CID 119240293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).