2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid

C13H14N2O4 — CID 107208127

IUPAC2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
SMILESC#CCNCC(=O)Nc1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C13H14N2O4/c1-3-6-14-8-12(16)15-9-4-5-10(13(17)18)11(7-9)19-2/h1,4-5,7,14H,6,8H2,2H3,(H,15,16)(H,17,18)
InChIKeyJISZHBCZIGCRGE-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.55
Rot. Bonds6

About 2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid

2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid (PubChem CID 107208127) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
PubChem CID107208127
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
SMILESC#CCNCC(=O)Nc1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C13H14N2O4/c1-3-6-14-8-12(16)15-9-4-5-10(13(17)18)11(7-9)19-2/h1,4-5,7,14H,6,8H2,2H3,(H,15,16)(H,17,18)
InChIKeyJISZHBCZIGCRGE-UHFFFAOYSA-N
XLogP0.55
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide
CID 82867637
2-fluoro-5-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79286925
2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid
CID 107208815
2-methoxy-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid
CID 107208665
4-(carbamoylamino)-2-methoxybenzoic acid
CID 107208856
2-methoxy-4-(4-methoxypentanoylamino)benzoic acid
CID 107208767
2-methoxy-4-(pent-4-enoylamino)benzoic acid
CID 107208821
4-(4-aminopentanoylamino)-2-methoxybenzoic acid
CID 107208189
N-(4-acetamidophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908561
4-(3-aminopentanoylamino)-2-methoxybenzoic acid
CID 107208106
4-chloro-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79287048
methyl 3-[[2-(prop-2-ynylamino)acetyl]amino]benzoate
CID 71627760

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid?
The IUPAC name of 2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid (CID 107208127) is 2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid?
The canonical SMILES for 2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid is C#CCNCC(=O)Nc1ccc(C(=O)O)c(OC)c1.
What is the InChIKey of 2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid?
The InChIKey is JISZHBCZIGCRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-3-6-14-8-12(16)15-9-4-5-10(13(17)18)11(7-9)19-2/h1,4-5,7,14H,6,8H2,2H3,(H,15,16)(H,17,18).
What are the key properties of 2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid?
2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid has a molecular weight of 262.26 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid is sourced from PubChem (CID 107208127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).