3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid

C13H14N2O3 — CID 114418307

IUPAC3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid
SMILESC#CC(C)NC(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C13H14N2O3/c1-4-8(2)14-13(18)15-11-7-5-6-10(9(11)3)12(16)17/h1,5-8H,2-3H3,(H,16,17)(H2,14,15,18)
InChIKeyJFKXDNCXDCRROB-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.84
Rot. Bonds3

About 3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid

3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid (PubChem CID 114418307) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid
PubChem CID114418307
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid
SMILESC#CC(C)NC(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C13H14N2O3/c1-4-8(2)14-13(18)15-11-7-5-6-10(9(11)3)12(16)17/h1,5-8H,2-3H3,(H,16,17)(H2,14,15,18)
InChIKeyJFKXDNCXDCRROB-UHFFFAOYSA-N
XLogP1.84
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 62947766
3-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 62948247
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046
3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid
CID 115408111
3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid
CID 62948566
3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
CID 43695905
1-but-3-yn-2-yl-3-phenylurea
CID 114419037
3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid
CID 62947061
3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658
3-[(2-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 62947575
2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 60842887
3-(methoxycarbonylamino)-2-methylbenzoic acid
CID 62947415

Frequently Asked Questions

What is the IUPAC name of 3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid (CID 114418307) is 3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid is C#CC(C)NC(=O)Nc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid?
The InChIKey is JFKXDNCXDCRROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-4-8(2)14-13(18)15-11-7-5-6-10(9(11)3)12(16)17/h1,5-8H,2-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid?
3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid is sourced from PubChem (CID 114418307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).