4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid

C14H19ClN2O4 — CID 79264721

IUPAC4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)CNC(C)(C)C)c(Cl)cc1C(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-14(2,3)16-7-12(18)17-10-6-11(21-4)8(13(19)20)5-9(10)15/h5-6,16H,7H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyOATKQNCCVUOFCO-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.37
Rot. Bonds5

About 4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid

4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid (PubChem CID 79264721) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid
PubChem CID79264721
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid
SMILESCOc1cc(NC(=O)CNC(C)(C)C)c(Cl)cc1C(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-14(2,3)16-7-12(18)17-10-6-11(21-4)8(13(19)20)5-9(10)15/h5-6,16H,7H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyOATKQNCCVUOFCO-UHFFFAOYSA-N
XLogP2.37
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid with MolForge

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Related Compounds

5-chloro-2-methoxy-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
CID 79271305
5-chloro-2-methoxy-4-[(2-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 103018243
4-[[2-[acetyl(methyl)amino]acetyl]amino]-5-chloro-2-methoxybenzoic acid
CID 43614436
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869
5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid
CID 114618222
5-chloro-4-(chlorosulfonylamino)-2-methoxybenzoic acid
CID 84760610
4-benzamido-5-chloro-2-methoxybenzoic acid
CID 43405427
4-[(3-amino-2-methoxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 106112325
5-chloro-4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-2-methoxybenzoic acid
CID 108807047
5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid
CID 61182662
4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 64896328
N-(2-chloro-4,5-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 18139937

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid?
The IUPAC name of 4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid (CID 79264721) is 4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid?
The canonical SMILES for 4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid is COc1cc(NC(=O)CNC(C)(C)C)c(Cl)cc1C(=O)O.
What is the InChIKey of 4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid?
The InChIKey is OATKQNCCVUOFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-14(2,3)16-7-12(18)17-10-6-11(21-4)8(13(19)20)5-9(10)15/h5-6,16H,7H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid?
4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid has a molecular weight of 314.77 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(tert-butylamino)acetyl]amino]-5-chloro-2-methoxybenzoic acid is sourced from PubChem (CID 79264721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).