2-[hex-5-ynylcarbamoyl(propyl)amino]acetic acid

C12H20N2O3 — CID 106215879

IUPAC2-[hex-5-ynylcarbamoyl(propyl)amino]acetic acid
SMILESC#CCCCCNC(=O)N(CCC)CC(=O)O
InChIInChI=1S/C12H20N2O3/c1-3-5-6-7-8-13-12(17)14(9-4-2)10-11(15)16/h1H,4-10H2,2H3,(H,13,17)(H,15,16)
InChIKeyKJMPIAXZJRRLFX-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.30
Rot. Bonds8

About 2-[hex-5-ynylcarbamoyl(propyl)amino]acetic acid

2-[hex-5-ynylcarbamoyl(propyl)amino]acetic acid (PubChem CID 106215879) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-[hex-5-ynylcarbamoyl(propyl)amino]acetic acid.

Molecular Properties

Compound Name2-[hex-5-ynylcarbamoyl(propyl)amino]acetic acid
PubChem CID106215879
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2-[hex-5-ynylcarbamoyl(propyl)amino]acetic acid
SMILESC#CCCCCNC(=O)N(CCC)CC(=O)O
InChIInChI=1S/C12H20N2O3/c1-3-5-6-7-8-13-12(17)14(9-4-2)10-11(15)16/h1H,4-10H2,2H3,(H,13,17)(H,15,16)
InChIKeyKJMPIAXZJRRLFX-UHFFFAOYSA-N
XLogP1.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[butylcarbamoyl(propyl)amino]acetic acid
CID 61008492
2-[2-acetamidoethylcarbamoyl(propyl)amino]acetic acid
CID 61201140
2-[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107424410
6-(dipropylcarbamoylamino)hexanoic acid
CID 61181306
2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79283759
2-[2-piperidin-1-ylethylcarbamoyl(propyl)amino]acetic acid
CID 55134965
2-[(2-amino-2-oxoethyl)-(pentylcarbamoyl)amino]acetic acid
CID 107437318
2-[but-3-yn-2-ylcarbamoyl(propyl)amino]acetic acid
CID 114418372
2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic acid
CID 61184302
7-[[2-hydroxyethyl(propyl)carbamoyl]amino]heptanoic acid
CID 61425538
2-[pentylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258372
2-[propyl(prop-2-ynoyl)amino]acetic acid
CID 61012212

Frequently Asked Questions

What is the IUPAC name of 2-[hex-5-ynylcarbamoyl(propyl)amino]acetic acid?
The IUPAC name of 2-[hex-5-ynylcarbamoyl(propyl)amino]acetic acid (CID 106215879) is 2-[hex-5-ynylcarbamoyl(propyl)amino]acetic acid.
What is the SMILES notation for 2-[hex-5-ynylcarbamoyl(propyl)amino]acetic acid?
The canonical SMILES for 2-[hex-5-ynylcarbamoyl(propyl)amino]acetic acid is C#CCCCCNC(=O)N(CCC)CC(=O)O.
What is the InChIKey of 2-[hex-5-ynylcarbamoyl(propyl)amino]acetic acid?
The InChIKey is KJMPIAXZJRRLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-3-5-6-7-8-13-12(17)14(9-4-2)10-11(15)16/h1H,4-10H2,2H3,(H,13,17)(H,15,16).
What are the key properties of 2-[hex-5-ynylcarbamoyl(propyl)amino]acetic acid?
2-[hex-5-ynylcarbamoyl(propyl)amino]acetic acid has a molecular weight of 240.30 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hex-5-ynylcarbamoyl(propyl)amino]acetic acid is sourced from PubChem (CID 106215879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).