3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid

C13H17ClN2O3 — CID 79256869

IUPAC3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
SMILESCC(C)(C)NCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-13(2,3)15-7-11(17)16-10-6-8(12(18)19)4-5-9(10)14/h4-6,15H,7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyDSCFLYLIQPMMBB-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.36
Rot. Bonds4

About 3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid

3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid (PubChem CID 79256869) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
PubChem CID79256869
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
SMILESCC(C)(C)NCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-13(2,3)15-7-11(17)16-10-6-8(12(18)19)4-5-9(10)14/h4-6,15H,7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyDSCFLYLIQPMMBB-UHFFFAOYSA-N
XLogP2.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(tert-butylamino)acetyl]amino]-4-chloro-N,N-dimethylbenzamide
CID 78954083
3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid
CID 103242980
4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid
CID 103253128
4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid
CID 103231105
4-chloro-3-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235603
3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
CID 28786246
4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid
CID 103237649
4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid
CID 103235957
4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid
CID 103230103
4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid
CID 103244317
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide
CID 17409340
4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid
CID 79264721

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid?
The IUPAC name of 3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid (CID 79256869) is 3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid is CC(C)(C)NCC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid?
The InChIKey is DSCFLYLIQPMMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-13(2,3)15-7-11(17)16-10-6-8(12(18)19)4-5-9(10)14/h4-6,15H,7H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid?
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 79256869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).