4-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]butanoic acid

C12H18N2O4 — CID 122010625

IUPAC4-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]butanoic acid
SMILESC#CC(NC(=O)NCCCC(=O)O)C1CCCO1
InChIInChI=1S/C12H18N2O4/c1-2-9(10-5-4-8-18-10)14-12(17)13-7-3-6-11(15)16/h1,9-10H,3-8H2,(H,15,16)(H2,13,14,17)
InChIKeyCWIWGAPUUFIUHC-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.33
Rot. Bonds6

About 4-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]butanoic acid

4-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]butanoic acid (PubChem CID 122010625) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]butanoic acid
PubChem CID122010625
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]butanoic acid
SMILESC#CC(NC(=O)NCCCC(=O)O)C1CCCO1
InChIInChI=1S/C12H18N2O4/c1-2-9(10-5-4-8-18-10)14-12(17)13-7-3-6-11(15)16/h1,9-10H,3-8H2,(H,15,16)(H2,13,14,17)
InChIKeyCWIWGAPUUFIUHC-UHFFFAOYSA-N
XLogP0.33
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[1-(oxolan-2-yl)prop-2-ynyl]acetamide
CID 131019437
4-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191606
2-[ethyl-[3-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122010631
4-(oxan-3-ylcarbamoylamino)butanoic acid
CID 63361595
4-[[(2S,3R)-2-ethenyloxan-3-yl]carbamoylamino]butanoic acid
CID 122016567
5-[1-(oxolan-2-yl)ethylamino]pentanoic acid
CID 103238581
4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid
CID 122079897
6-[[(2S)-oxolane-2-carbonyl]amino]hexanoic acid
CID 30112632
5-[1-(oxan-4-yl)ethylcarbamoylamino]pentanoic acid
CID 114115295
6-(oxan-2-ylmethylcarbamoylamino)hexanoic acid
CID 55013881
4-(prop-2-ynylcarbamoylamino)butanoic acid
CID 61192126
2-[[2-[1-(oxolan-2-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 61198700

Frequently Asked Questions

What is the IUPAC name of 4-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]butanoic acid (CID 122010625) is 4-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]butanoic acid is C#CC(NC(=O)NCCCC(=O)O)C1CCCO1.
What is the InChIKey of 4-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]butanoic acid?
The InChIKey is CWIWGAPUUFIUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-2-9(10-5-4-8-18-10)14-12(17)13-7-3-6-11(15)16/h1,9-10H,3-8H2,(H,15,16)(H2,13,14,17).
What are the key properties of 4-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]butanoic acid?
4-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122010625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).