2-[propyl(prop-2-ynoyl)amino]acetic acid

C8H11NO3 — CID 61012212

IUPAC2-[propyl(prop-2-ynoyl)amino]acetic acid
SMILESC#CC(=O)N(CCC)CC(=O)O
InChIInChI=1S/C8H11NO3/c1-3-5-9(6-8(11)12)7(10)4-2/h2H,3,5-6H2,1H3,(H,11,12)
InChIKeyDWPHIJFWSOHWNC-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.06
Rot. Bonds4

About 2-[propyl(prop-2-ynoyl)amino]acetic acid

2-[propyl(prop-2-ynoyl)amino]acetic acid (PubChem CID 61012212) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-[propyl(prop-2-ynoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[propyl(prop-2-ynoyl)amino]acetic acid
PubChem CID61012212
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-[propyl(prop-2-ynoyl)amino]acetic acid
SMILESC#CC(=O)N(CCC)CC(=O)O
InChIInChI=1S/C8H11NO3/c1-3-5-9(6-8(11)12)7(10)4-2/h2H,3,5-6H2,1H3,(H,11,12)
InChIKeyDWPHIJFWSOHWNC-UHFFFAOYSA-N
XLogP-0.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[but-2-ynoyl(propyl)amino]acetic acid
CID 107986529
2-[acetyl(propyl)amino]acetic acid
CID 23279438
2-[but-3-yn-2-ylcarbamoyl(propyl)amino]acetic acid
CID 114418372
2-[octadec-2-ynoyl(propyl)amino]acetic acid
CID 139609690
2-[cyclopentanecarbonyl(propyl)amino]acetic acid
CID 61011527
2-[cyclopent-3-ene-1-carbonyl(propyl)amino]acetic acid
CID 64767264
2-[2-methylprop-2-enoyl(propyl)amino]acetic acid
CID 150716487
2-[[4-(dipropylamino)-4-oxobutanoyl]-ethylamino]acetic acid
CID 119206224
2-[[2-hydroxyethyl(propyl)carbamoyl]-propylamino]acetic acid
CID 55134962
2-[hex-5-ynylcarbamoyl(propyl)amino]acetic acid
CID 106215879
ethane;2-[ethyl(propyl)amino]acetic acid
CID 143677754
2-[2-(dipropylamino)ethyl-propylamino]acetic acid
CID 155392910

Frequently Asked Questions

What is the IUPAC name of 2-[propyl(prop-2-ynoyl)amino]acetic acid?
The IUPAC name of 2-[propyl(prop-2-ynoyl)amino]acetic acid (CID 61012212) is 2-[propyl(prop-2-ynoyl)amino]acetic acid.
What is the SMILES notation for 2-[propyl(prop-2-ynoyl)amino]acetic acid?
The canonical SMILES for 2-[propyl(prop-2-ynoyl)amino]acetic acid is C#CC(=O)N(CCC)CC(=O)O.
What is the InChIKey of 2-[propyl(prop-2-ynoyl)amino]acetic acid?
The InChIKey is DWPHIJFWSOHWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-5-9(6-8(11)12)7(10)4-2/h2H,3,5-6H2,1H3,(H,11,12).
What are the key properties of 2-[propyl(prop-2-ynoyl)amino]acetic acid?
2-[propyl(prop-2-ynoyl)amino]acetic acid has a molecular weight of 169.18 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propyl(prop-2-ynoyl)amino]acetic acid is sourced from PubChem (CID 61012212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).