3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid

C17H24N2O4 — CID 119232948

IUPAC3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
SMILESCc1cc(C(=O)N(C)CCC(=O)O)ccc1NC(=O)CC(C)C
InChIInChI=1S/C17H24N2O4/c1-11(2)9-15(20)18-14-6-5-13(10-12(14)3)17(23)19(4)8-7-16(21)22/h5-6,10-11H,7-9H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyQXBBXMNQEAVWBE-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.53
Rot. Bonds7

About 3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid

3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid (PubChem CID 119232948) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
PubChem CID119232948
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
SMILESCc1cc(C(=O)N(C)CCC(=O)O)ccc1NC(=O)CC(C)C
InChIInChI=1S/C17H24N2O4/c1-11(2)9-15(20)18-14-6-5-13(10-12(14)3)17(23)19(4)8-7-16(21)22/h5-6,10-11H,7-9H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyQXBBXMNQEAVWBE-UHFFFAOYSA-N
XLogP2.53
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid
CID 119172245
N-(3-amino-4-methylpentyl)-N,3-dimethyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119660831
N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-(3-methylbutanoylamino)benzamide
CID 119656491
6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid
CID 119220067
(2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 119244295
4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid
CID 119168800
N,3-dimethyl-4-(methylamino)-N-(3-methylbutyl)benzamide
CID 63213774
3-methyl-N-[2-(methylamino)ethyl]-4-(3-methylbutanoylamino)benzamide
CID 119503824
2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242191
N-(4-formyl-2-methylphenyl)-3-methylbutanamide
CID 143315991
N-(2-amino-2-methylpropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119630091
N-(4-amino-2-methylphenyl)-3-methylbutanamide
CID 960629

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid (CID 119232948) is 3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid is Cc1cc(C(=O)N(C)CCC(=O)O)ccc1NC(=O)CC(C)C.
What is the InChIKey of 3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid?
The InChIKey is QXBBXMNQEAVWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-11(2)9-15(20)18-14-6-5-13(10-12(14)3)17(23)19(4)8-7-16(21)22/h5-6,10-11H,7-9H2,1-4H3,(H,18,20)(H,21,22).
What are the key properties of 3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid?
3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119232948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).