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

C16H22N2O4 — CID 119172245

IUPAC2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid
SMILESCc1cc(C(=O)N(C)CC(=O)O)ccc1NC(=O)CC(C)C
InChIInChI=1S/C16H22N2O4/c1-10(2)7-14(19)17-13-6-5-12(8-11(13)3)16(22)18(4)9-15(20)21/h5-6,8,10H,7,9H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyZGPFSLZFCQVHHF-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.14
Rot. Bonds6

About 2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid

2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid (PubChem CID 119172245) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid
PubChem CID119172245
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid
SMILESCc1cc(C(=O)N(C)CC(=O)O)ccc1NC(=O)CC(C)C
InChIInChI=1S/C16H22N2O4/c1-10(2)7-14(19)17-13-6-5-12(8-11(13)3)16(22)18(4)9-15(20)21/h5-6,8,10H,7,9H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyZGPFSLZFCQVHHF-UHFFFAOYSA-N
XLogP2.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 119232948
N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-4-(3-methylbutanoylamino)benzamide
CID 119656491
N-(3-amino-4-methylpentyl)-N,3-dimethyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119660831
(2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 119244295
6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid
CID 119220067
4-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethyl]benzoic acid
CID 119168800
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-(2-amino-2-methylpropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119630091
N-(4-amino-2-methylphenyl)-3-methylbutanamide
CID 960629
N-(3-aminopropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119408504
(2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid
CID 119194180

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid (CID 119172245) is 2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid is Cc1cc(C(=O)N(C)CC(=O)O)ccc1NC(=O)CC(C)C.
What is the InChIKey of 2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid?
The InChIKey is ZGPFSLZFCQVHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10(2)7-14(19)17-13-6-5-12(8-11(13)3)16(22)18(4)9-15(20)21/h5-6,8,10H,7,9H2,1-4H3,(H,17,19)(H,20,21).
What are the key properties of 2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid?
2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid has a molecular weight of 306.36 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid is sourced from PubChem (CID 119172245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).