2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid

C14H20N2O4 — CID 104833506

IUPAC2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
SMILESCC(C)CC(C)NC(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C14H20N2O4/c1-8(2)7-9(3)15-14(20)16-11-6-4-5-10(12(11)17)13(18)19/h4-6,8-9,17H,7H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyCAVCHUJAVBLYKK-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.65
Rot. Bonds5

About 2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid

2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid (PubChem CID 104833506) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
PubChem CID104833506
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
SMILESCC(C)CC(C)NC(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C14H20N2O4/c1-8(2)7-9(3)15-14(20)16-11-6-4-5-10(12(11)17)13(18)19/h4-6,8-9,17H,7H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyCAVCHUJAVBLYKK-UHFFFAOYSA-N
XLogP2.65
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833436
2-chloro-6-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 63723969
2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 114161543
2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 106283408
3-(2-acetamidopropanoylamino)-2-hydroxybenzoic acid
CID 113458409
2-(4-methylpentan-2-ylcarbamoyl)benzoic acid
CID 43529160
2-hydroxy-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 113458472
3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 62947766
3-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 62948247
3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833565
3-(benzylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833448
2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 61399288

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid (CID 104833506) is 2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid is CC(C)CC(C)NC(=O)Nc1cccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is CAVCHUJAVBLYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-8(2)7-9(3)15-14(20)16-11-6-4-5-10(12(11)17)13(18)19/h4-6,8-9,17H,7H2,1-3H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid?
2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.65, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 104833506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).