4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid

C14H20N2O3 — CID 64677982

IUPAC4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
SMILESCC(C)(N)CC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-14(2,15)9-12(17)16-8-7-10-3-5-11(6-4-10)13(18)19/h3-6H,7-9,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXBTGNVPNOCWPHT-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.17
Rot. Bonds6

About 4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid

4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid (PubChem CID 64677982) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
PubChem CID64677982
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
SMILESCC(C)(N)CC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H20N2O3/c1-14(2,15)9-12(17)16-8-7-10-3-5-11(6-4-10)13(18)19/h3-6H,7-9,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXBTGNVPNOCWPHT-UHFFFAOYSA-N
XLogP1.17
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid
CID 79256871
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid
CID 75415241
3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide
CID 115155049
4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]benzoic acid
CID 45347528
4-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid
CID 81087496
4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 61160853
4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid
CID 119168684
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
4-[2-[[2-(1-aminocyclopentyl)acetyl]amino]ethyl]benzoic acid
CID 64677981
4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid
CID 119168661
4-[2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]ethyl]benzoic acid
CID 43665653

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid (CID 64677982) is 4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid is CC(C)(N)CC(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid?
The InChIKey is XBTGNVPNOCWPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2,15)9-12(17)16-8-7-10-3-5-11(6-4-10)13(18)19/h3-6H,7-9,15H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid?
4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 64677982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).