3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid

C12H16N2O4 — CID 104833436

IUPAC3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
SMILESCCC(C)NC(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C12H16N2O4/c1-3-7(2)13-12(18)14-9-6-4-5-8(10(9)15)11(16)17/h4-7,15H,3H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyPXMKPGAGLRJWSP-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.01
Rot. Bonds4

About 3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid

3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid (PubChem CID 104833436) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
PubChem CID104833436
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
SMILESCCC(C)NC(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C12H16N2O4/c1-3-7(2)13-12(18)14-9-6-4-5-8(10(9)15)11(16)17/h4-7,15H,3H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyPXMKPGAGLRJWSP-UHFFFAOYSA-N
XLogP2.01
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.01
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

2-hydroxy-3-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 104833506
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
1-[(2S)-butan-2-yl]-3-naphthalen-1-ylurea
CID 2241028
2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
CID 61187180
1-butan-2-yl-3-(2-sulfanylphenyl)urea
CID 108886298
3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 62947766
3-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 104833778
1-[(2R)-butan-2-yl]-3-(2-fluorophenyl)urea
CID 727758
1-(2-benzylphenyl)-3-butan-2-ylurea
CID 75833712
2-hydroxy-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 113458472

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid?
The IUPAC name of 3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid (CID 104833436) is 3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid.
What is the SMILES notation for 3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid?
The canonical SMILES for 3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid is CCC(C)NC(=O)Nc1cccc(C(=O)O)c1O.
What is the InChIKey of 3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid?
The InChIKey is PXMKPGAGLRJWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-7(2)13-12(18)14-9-6-4-5-8(10(9)15)11(16)17/h4-7,15H,3H2,1-2H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid?
3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.01, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid is sourced from PubChem (CID 104833436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).