5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid

C14H19ClN2O3 — CID 61470803

IUPAC5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
SMILESCCC(NC(=O)Nc1ccc(Cl)cc1C(=O)O)C(C)C
InChIInChI=1S/C14H19ClN2O3/c1-4-11(8(2)3)16-14(20)17-12-6-5-9(15)7-10(12)13(18)19/h5-8,11H,4H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyZYLKWFHVYDAOBC-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.59
Rot. Bonds5

About 5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid

5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid (PubChem CID 61470803) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
PubChem CID61470803
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
SMILESCCC(NC(=O)Nc1ccc(Cl)cc1C(=O)O)C(C)C
InChIInChI=1S/C14H19ClN2O3/c1-4-11(8(2)3)16-14(20)17-12-6-5-9(15)7-10(12)13(18)19/h5-8,11H,4H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyZYLKWFHVYDAOBC-UHFFFAOYSA-N
XLogP3.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61471337
5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61478844
5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232202
2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid
CID 61202417
5-chloro-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid
CID 82938792
5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid
CID 23444449
5-chloro-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 61187936
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid
CID 61158389
5-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid
CID 61203622
2-[(3-amino-2-methylpropanoyl)amino]-5-chlorobenzoic acid
CID 55104752
3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107628313
5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid
CID 63548301

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid (CID 61470803) is 5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid is CCC(NC(=O)Nc1ccc(Cl)cc1C(=O)O)C(C)C.
What is the InChIKey of 5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid?
The InChIKey is ZYLKWFHVYDAOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-4-11(8(2)3)16-14(20)17-12-6-5-9(15)7-10(12)13(18)19/h5-8,11H,4H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid?
5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid has a molecular weight of 298.77 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61470803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).