2-(N-[2-(prop-2-ynylamino)acetyl]anilino)acetic acid

C13H14N2O3 — CID 79287144

IUPAC2-(N-[2-(prop-2-ynylamino)acetyl]anilino)acetic acid
SMILESC#CCNCC(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H14N2O3/c1-2-8-14-9-12(16)15(10-13(17)18)11-6-4-3-5-7-11/h1,3-7,14H,8-10H2,(H,17,18)
InChIKeyWLEBYKJACFQWMZ-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.33
Rot. Bonds6

About 2-(N-[2-(prop-2-ynylamino)acetyl]anilino)acetic acid

2-(N-[2-(prop-2-ynylamino)acetyl]anilino)acetic acid (PubChem CID 79287144) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-(N-[2-(prop-2-ynylamino)acetyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(N-[2-(prop-2-ynylamino)acetyl]anilino)acetic acid
PubChem CID79287144
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-(N-[2-(prop-2-ynylamino)acetyl]anilino)acetic acid
SMILESC#CCNCC(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H14N2O3/c1-2-8-14-9-12(16)15(10-13(17)18)11-6-4-3-5-7-11/h1,3-7,14H,8-10H2,(H,17,18)
InChIKeyWLEBYKJACFQWMZ-UHFFFAOYSA-N
XLogP0.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-N-(3-methylphenyl)-2-(prop-2-ynylamino)acetamide
CID 79272166
N-benzyl-N-propyl-2-(prop-2-ynylamino)acetamide
CID 78915073
N-methyl-N-(2-phenylethyl)-2-(prop-2-ynylamino)acetamide
CID 79287307
N-methyl-2-(prop-2-ynylamino)-N-pyridin-4-ylacetamide
CID 106935064
2-[N-(pent-4-ynylcarbamoyl)anilino]acetic acid
CID 113364158
2-(prop-2-ynylamino)acetic acid
CID 88693817
2-[N-(3,3,3-trifluoropropanoyl)anilino]acetic acid
CID 54926550
2-(4-chloro-N-[2-(methylamino)acetyl]anilino)acetic acid
CID 61162445
2-[N-(3-methylsulfonylpropanoyl)anilino]acetic acid
CID 60830479
2-(N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetic acid
CID 18951141
2-(N-prop-2-ynylanilino)acetic acid
CID 60839094
2-[N-(2-methylpropanoyl)anilino]acetic acid
CID 28764984

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(prop-2-ynylamino)acetyl]anilino)acetic acid?
The IUPAC name of 2-(N-[2-(prop-2-ynylamino)acetyl]anilino)acetic acid (CID 79287144) is 2-(N-[2-(prop-2-ynylamino)acetyl]anilino)acetic acid.
What is the SMILES notation for 2-(N-[2-(prop-2-ynylamino)acetyl]anilino)acetic acid?
The canonical SMILES for 2-(N-[2-(prop-2-ynylamino)acetyl]anilino)acetic acid is C#CCNCC(=O)N(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-(N-[2-(prop-2-ynylamino)acetyl]anilino)acetic acid?
The InChIKey is WLEBYKJACFQWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-8-14-9-12(16)15(10-13(17)18)11-6-4-3-5-7-11/h1,3-7,14H,8-10H2,(H,17,18).
What are the key properties of 2-(N-[2-(prop-2-ynylamino)acetyl]anilino)acetic acid?
2-(N-[2-(prop-2-ynylamino)acetyl]anilino)acetic acid has a molecular weight of 246.27 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(prop-2-ynylamino)acetyl]anilino)acetic acid is sourced from PubChem (CID 79287144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).