4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid

C15H22N2O3 — CID 79256871

IUPAC4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid
SMILESCC(C)(C)NCC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)17-10-13(18)16-9-8-11-4-6-12(7-5-11)14(19)20/h4-7,17H,8-10H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyVSRJLQRGSNEGQK-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.43
Rot. Bonds6

About 4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid

4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid (PubChem CID 79256871) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid
PubChem CID79256871
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid
SMILESCC(C)(C)NCC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)17-10-13(18)16-9-8-11-4-6-12(7-5-11)14(19)20/h4-7,17H,8-10H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyVSRJLQRGSNEGQK-UHFFFAOYSA-N
XLogP1.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 64677982
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid
CID 75415241
2-methyl-2-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]propanoic acid
CID 65263855
4-[2-[[2-(prop-2-enylamino)acetyl]amino]ethyl]benzoic acid
CID 79278512
4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]benzoic acid
CID 45347528
2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65264125
4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid
CID 119168684
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid
CID 119168661
4-[2-(2-oxopropylamino)ethyl]benzoic acid
CID 71393985
4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
CID 119168685

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid (CID 79256871) is 4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid is CC(C)(C)NCC(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid?
The InChIKey is VSRJLQRGSNEGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)17-10-13(18)16-9-8-11-4-6-12(7-5-11)14(19)20/h4-7,17H,8-10H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid?
4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 79256871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).