4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid

C14H19ClN2O3 — CID 103231105

IUPAC4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid
SMILESCCC(CC)NCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-3-10(4-2)16-8-13(18)17-12-7-9(14(19)20)5-6-11(12)15/h5-7,10,16H,3-4,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyVDMMDTVNXFFJCA-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.75
Rot. Bonds7

About 4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid

4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid (PubChem CID 103231105) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid
PubChem CID103231105
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid
SMILESCCC(CC)NCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-3-10(4-2)16-8-13(18)17-12-7-9(14(19)20)5-6-11(12)15/h5-7,10,16H,3-4,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyVDMMDTVNXFFJCA-UHFFFAOYSA-N
XLogP2.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid
CID 103237649
4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 61189022
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869
4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid
CID 103253128
4-chloro-3-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235603
3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid
CID 103242980
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-propoxyacetyl)amino]benzoic acid
CID 114018149
4-chloro-3-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 61200648
methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate
CID 113000001
3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid
CID 106178119

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid (CID 103231105) is 4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid is CCC(CC)NCC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid?
The InChIKey is VDMMDTVNXFFJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-3-10(4-2)16-8-13(18)17-12-7-9(14(19)20)5-6-11(12)15/h5-7,10,16H,3-4,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid?
4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid has a molecular weight of 298.77 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 103231105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).