4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid

C13H17ClN2O4 — CID 103253128

IUPAC4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid
SMILESCC(C)(O)CNCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H17ClN2O4/c1-13(2,20)7-15-6-11(17)16-10-5-8(12(18)19)3-4-9(10)14/h3-5,15,20H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyICQXKIQHQUVJLN-UHFFFAOYSA-N
MW300.74 g/mol
LogP1.34
Rot. Bonds6

About 4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid

4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid (PubChem CID 103253128) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid
PubChem CID103253128
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid
SMILESCC(C)(O)CNCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H17ClN2O4/c1-13(2,20)7-15-6-11(17)16-10-5-8(12(18)19)3-4-9(10)14/h3-5,15,20H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyICQXKIQHQUVJLN-UHFFFAOYSA-N
XLogP1.34
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869
3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid
CID 103242980
4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid
CID 103235957
4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid
CID 103244317
4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid
CID 103230103
4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid
CID 103251048
4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid
CID 103231105
3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid
CID 106178119
N-(5-chloro-2-methylphenyl)-2-[(2-hydroxy-2-methylpropyl)amino]acetamide
CID 65106525
4-chloro-3-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235603
3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 114231235
4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid
CID 103237649

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid (CID 103253128) is 4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid is CC(C)(O)CNCC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid?
The InChIKey is ICQXKIQHQUVJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-13(2,20)7-15-6-11(17)16-10-5-8(12(18)19)3-4-9(10)14/h3-5,15,20H,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid?
4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid has a molecular weight of 300.74 g/mol, XLogP of 1.34, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid is sourced from PubChem (CID 103253128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).