3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid

C8H11NO4 — CID 82330647

IUPAC3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid
SMILESC#CCN(CCC(=O)O)CC(=O)O
InChIInChI=1S/C8H11NO4/c1-2-4-9(6-8(12)13)5-3-7(10)11/h1H,3-6H2,(H,10,11)(H,12,13)
InChIKeyMVOGIONGEXNZFQ-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.52
Rot. Bonds6

About 3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid

3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid (PubChem CID 82330647) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid
PubChem CID82330647
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid
SMILESC#CCN(CCC(=O)O)CC(=O)O
InChIInChI=1S/C8H11NO4/c1-2-4-9(6-8(12)13)5-3-7(10)11/h1H,3-6H2,(H,10,11)(H,12,13)
InChIKeyMVOGIONGEXNZFQ-UHFFFAOYSA-N
XLogP-0.52
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[octyl(prop-2-ynyl)amino]acetic acid
CID 79283704
2-[3-cyanopropyl(prop-2-ynyl)amino]acetic acid
CID 79283378
3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate
CID 21478019
2-[pent-4-enyl(prop-2-ynyl)amino]acetic acid
CID 79274046
2-[2-phenylethyl(prop-2-ynyl)amino]acetic acid
CID 79274920
2-[(2-hydroxy-2-methylpropyl)-prop-2-ynylamino]acetic acid
CID 79274217
4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid
CID 82330697
2-[(4-morpholin-4-yl-4-oxobutyl)-prop-2-ynylamino]acetic acid
CID 79273740
2-[[2-[ethyl(methyl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79274369
2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid
CID 79287703
2-[2-(1,3-dioxoisoindol-2-yl)ethyl-prop-2-ynylamino]acetic acid
CID 79269969
2-[2-(4-chlorophenoxy)ethyl-prop-2-ynylamino]acetic acid
CID 79284499

Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid?
The IUPAC name of 3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid (CID 82330647) is 3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid.
What is the SMILES notation for 3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid?
The canonical SMILES for 3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid is C#CCN(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid?
The InChIKey is MVOGIONGEXNZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-2-4-9(6-8(12)13)5-3-7(10)11/h1H,3-6H2,(H,10,11)(H,12,13).
What are the key properties of 3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid?
3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid has a molecular weight of 185.18 g/mol, XLogP of -0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid is sourced from PubChem (CID 82330647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).