2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid

C15H22N2O3 — CID 104548293

IUPAC2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid
SMILESCC(C)C(N)C(=O)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-10(2)13(16)14(18)17(3)9-8-11-6-4-5-7-12(11)15(19)20/h4-7,10,13H,8-9,16H2,1-3H3,(H,19,20)
InChIKeyLWIHTBOSYOWBES-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.37
Rot. Bonds6

About 2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid

2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid (PubChem CID 104548293) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid
PubChem CID104548293
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid
SMILESCC(C)C(N)C(=O)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-10(2)13(16)14(18)17(3)9-8-11-6-4-5-7-12(11)15(19)20/h4-7,10,13H,8-9,16H2,1-3H3,(H,19,20)
InChIKeyLWIHTBOSYOWBES-UHFFFAOYSA-N
XLogP1.37
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid
CID 104548332
(2R)-2-amino-N,3-dimethyl-N-(2-phenylethyl)butanamide
CID 79012795
2-[2-[(2-amino-3-methoxypropanoyl)-methylamino]ethyl]benzoic acid
CID 104548382
(2S)-2-amino-N,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 61154408
2-amino-N,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 43588760
2-[2-[methyl-[2-(propan-2-ylamino)acetyl]amino]ethyl]benzoic acid
CID 104548309
2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid
CID 104548346
2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid
CID 104548719
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895
2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid
CID 107986971
2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid
CID 113425742

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid (CID 104548293) is 2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid is CC(C)C(N)C(=O)N(C)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid?
The InChIKey is LWIHTBOSYOWBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)13(16)14(18)17(3)9-8-11-6-4-5-7-12(11)15(19)20/h4-7,10,13H,8-9,16H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid?
2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid is sourced from PubChem (CID 104548293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).