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

C9H13NO3 — CID 107986529

IUPAC2-[but-2-ynoyl(propyl)amino]acetic acid
SMILESCC#CC(=O)N(CCC)CC(=O)O
InChIInChI=1S/C9H13NO3/c1-3-5-8(11)10(6-4-2)7-9(12)13/h4,6-7H2,1-2H3,(H,12,13)
InChIKeySYPJYZYKIYWDKP-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.33
Rot. Bonds4

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

2-[but-2-ynoyl(propyl)amino]acetic acid (PubChem CID 107986529) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-[but-2-ynoyl(propyl)amino]acetic acid.

Molecular Properties

Compound Name2-[but-2-ynoyl(propyl)amino]acetic acid
PubChem CID107986529
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-[but-2-ynoyl(propyl)amino]acetic acid
SMILESCC#CC(=O)N(CCC)CC(=O)O
InChIInChI=1S/C9H13NO3/c1-3-5-8(11)10(6-4-2)7-9(12)13/h4,6-7H2,1-2H3,(H,12,13)
InChIKeySYPJYZYKIYWDKP-UHFFFAOYSA-N
XLogP0.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.33
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-[propyl(prop-2-ynoyl)amino]acetic acid
CID 61012212
2-[octadec-2-ynoyl(propyl)amino]acetic acid
CID 139609690
2-[acetyl(propyl)amino]acetic acid
CID 23279438
2-[[4-(dipropylamino)-4-oxobutanoyl]-ethylamino]acetic acid
CID 119206224
2-[2-methylprop-2-enoyl(propyl)amino]acetic acid
CID 150716487
2-[[2-hydroxyethyl(propyl)carbamoyl]-propylamino]acetic acid
CID 55134962
ethane;2-[ethyl(propyl)amino]acetic acid
CID 143677754
2-[2-(dipropylamino)ethyl-propylamino]acetic acid
CID 155392910
2-[bis[2-(dipropylamino)-2-oxoethyl]amino]acetic acid
CID 138501380
2-[2-fluorohexanoyl(propyl)amino]acetic acid
CID 101279700
2-[propyl(tridecanoyl)amino]acetic acid
CID 139609682
2-[cyclopentanecarbonyl(propyl)amino]acetic acid
CID 61011527

Frequently Asked Questions

What is the IUPAC name of 2-[but-2-ynoyl(propyl)amino]acetic acid?
The IUPAC name of 2-[but-2-ynoyl(propyl)amino]acetic acid (CID 107986529) is 2-[but-2-ynoyl(propyl)amino]acetic acid.
What is the SMILES notation for 2-[but-2-ynoyl(propyl)amino]acetic acid?
The canonical SMILES for 2-[but-2-ynoyl(propyl)amino]acetic acid is CC#CC(=O)N(CCC)CC(=O)O.
What is the InChIKey of 2-[but-2-ynoyl(propyl)amino]acetic acid?
The InChIKey is SYPJYZYKIYWDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-5-8(11)10(6-4-2)7-9(12)13/h4,6-7H2,1-2H3,(H,12,13).
What are the key properties of 2-[but-2-ynoyl(propyl)amino]acetic acid?
2-[but-2-ynoyl(propyl)amino]acetic acid has a molecular weight of 183.21 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[but-2-ynoyl(propyl)amino]acetic acid is sourced from PubChem (CID 107986529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).