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

C16H22N2O4 — CID 119220462

IUPAC2-[[4-(3-methylhexanoylamino)benzoyl]amino]acetic acid
SMILESCCCC(C)CC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1
InChIInChI=1S/C16H22N2O4/c1-3-4-11(2)9-14(19)18-13-7-5-12(6-8-13)16(22)17-10-15(20)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyZTBHGZGVUOVLIK-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.27
Rot. Bonds8

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

2-[[4-(3-methylhexanoylamino)benzoyl]amino]acetic acid (PubChem CID 119220462) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[[4-(3-methylhexanoylamino)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-methylhexanoylamino)benzoyl]amino]acetic acid
PubChem CID119220462
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[[4-(3-methylhexanoylamino)benzoyl]amino]acetic acid
SMILESCCCC(C)CC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1
InChIInChI=1S/C16H22N2O4/c1-3-4-11(2)9-14(19)18-13-7-5-12(6-8-13)16(22)17-10-15(20)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyZTBHGZGVUOVLIK-UHFFFAOYSA-N
XLogP2.27
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(2-methylbutanoylamino)benzoyl]amino]acetic acid
CID 24694310
2-[[4-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]amino]acetic acid
CID 119220461
2-[[4-[3-(4-methylphenyl)pentanoylamino]benzoyl]amino]acetic acid
CID 119220552
2-[[4-(3-cyclohexylbutanoylamino)benzoyl]amino]acetic acid
CID 119220363
2-[[2-[(4-acetamidobenzoyl)amino]acetyl]amino]acetic acid
CID 43465277
2-[[4-(dimethylcarbamoylamino)benzoyl]amino]acetic acid
CID 61196082
4-(3-aminobutanoylamino)-N-ethylbenzamide;hydrochloride
CID 119714141
3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid
CID 55049118
2-[[4-[3-(2-methoxyethoxy)propanoylamino]benzoyl]amino]acetic acid
CID 119220498
2-[[4-[[2-(4-ethoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
CID 45434962
2-[[4-[[2-[4-(2-methylpropoxy)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 119220369
2-[[4-[[2-(2-propan-2-yloxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
CID 119220475

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylhexanoylamino)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-(3-methylhexanoylamino)benzoyl]amino]acetic acid (CID 119220462) is 2-[[4-(3-methylhexanoylamino)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(3-methylhexanoylamino)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(3-methylhexanoylamino)benzoyl]amino]acetic acid is CCCC(C)CC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[4-(3-methylhexanoylamino)benzoyl]amino]acetic acid?
The InChIKey is ZTBHGZGVUOVLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-4-11(2)9-14(19)18-13-7-5-12(6-8-13)16(22)17-10-15(20)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21).
What are the key properties of 2-[[4-(3-methylhexanoylamino)benzoyl]amino]acetic acid?
2-[[4-(3-methylhexanoylamino)benzoyl]amino]acetic acid has a molecular weight of 306.36 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylhexanoylamino)benzoyl]amino]acetic acid is sourced from PubChem (CID 119220462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).