2-[2-but-3-enoxyethylcarbamoyl(propyl)amino]acetic acid

C12H22N2O4 — CID 106405100

IUPAC2-[2-but-3-enoxyethylcarbamoyl(propyl)amino]acetic acid
SMILESC=CCCOCCNC(=O)N(CCC)CC(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-5-8-18-9-6-13-12(17)14(7-4-2)10-11(15)16/h3H,1,4-10H2,2H3,(H,13,17)(H,15,16)
InChIKeyZHKUGUYYXXOGOF-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.09
Rot. Bonds10

About 2-[2-but-3-enoxyethylcarbamoyl(propyl)amino]acetic acid

2-[2-but-3-enoxyethylcarbamoyl(propyl)amino]acetic acid (PubChem CID 106405100) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[2-but-3-enoxyethylcarbamoyl(propyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-but-3-enoxyethylcarbamoyl(propyl)amino]acetic acid
PubChem CID106405100
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[2-but-3-enoxyethylcarbamoyl(propyl)amino]acetic acid
SMILESC=CCCOCCNC(=O)N(CCC)CC(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-5-8-18-9-6-13-12(17)14(7-4-2)10-11(15)16/h3H,1,4-10H2,2H3,(H,13,17)(H,15,16)
InChIKeyZHKUGUYYXXOGOF-UHFFFAOYSA-N
XLogP1.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-acetamidoethylcarbamoyl(propyl)amino]acetic acid
CID 61201140
2-[butylcarbamoyl(propyl)amino]acetic acid
CID 61008492
1-(2-but-3-enoxyethyl)-3-methylurea
CID 103852773
6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid
CID 106394786
2-but-3-enoxyethylurea
CID 103852774
2-[2-(3-methylbutoxy)ethylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066342
3-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethoxy]propanoic acid
CID 112739272
N-(2-but-3-enoxyethyl)-2,2-dimethylpropanamide
CID 103855692
2-[2-acetamidoethylcarbamoyl(2-methoxyethyl)amino]acetic acid
CID 79269666
2-[2-ethoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265881
2-[hex-5-ynylcarbamoyl(propyl)amino]acetic acid
CID 106215879
2-[2-[[(2-amino-2-oxoethyl)-butylcarbamoyl]amino]ethoxy]acetic acid
CID 79463056

Frequently Asked Questions

What is the IUPAC name of 2-[2-but-3-enoxyethylcarbamoyl(propyl)amino]acetic acid?
The IUPAC name of 2-[2-but-3-enoxyethylcarbamoyl(propyl)amino]acetic acid (CID 106405100) is 2-[2-but-3-enoxyethylcarbamoyl(propyl)amino]acetic acid.
What is the SMILES notation for 2-[2-but-3-enoxyethylcarbamoyl(propyl)amino]acetic acid?
The canonical SMILES for 2-[2-but-3-enoxyethylcarbamoyl(propyl)amino]acetic acid is C=CCCOCCNC(=O)N(CCC)CC(=O)O.
What is the InChIKey of 2-[2-but-3-enoxyethylcarbamoyl(propyl)amino]acetic acid?
The InChIKey is ZHKUGUYYXXOGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-5-8-18-9-6-13-12(17)14(7-4-2)10-11(15)16/h3H,1,4-10H2,2H3,(H,13,17)(H,15,16).
What are the key properties of 2-[2-but-3-enoxyethylcarbamoyl(propyl)amino]acetic acid?
2-[2-but-3-enoxyethylcarbamoyl(propyl)amino]acetic acid has a molecular weight of 258.32 g/mol, XLogP of 1.09, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-but-3-enoxyethylcarbamoyl(propyl)amino]acetic acid is sourced from PubChem (CID 106405100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).