4-[[(2S,3R)-2-ethenyloxan-3-yl]carbamoylamino]butanoic acid

C12H20N2O4 — CID 122016567

IUPAC4-[[(2S,3R)-2-ethenyloxan-3-yl]carbamoylamino]butanoic acid
SMILESC=C[C@@H]1OCCC[C@H]1NC(=O)NCCCC(=O)O
InChIInChI=1S/C12H20N2O4/c1-2-10-9(5-4-8-18-10)14-12(17)13-7-3-6-11(15)16/h2,9-10H,1,3-8H2,(H,15,16)(H2,13,14,17)/t9-,10+/m1/s1
InChIKeyKHFADJLIJVDTAM-ZJUUUORDSA-N
MW256.30 g/mol
LogP0.88
Rot. Bonds6

About 4-[[(2S,3R)-2-ethenyloxan-3-yl]carbamoylamino]butanoic acid

4-[[(2S,3R)-2-ethenyloxan-3-yl]carbamoylamino]butanoic acid (PubChem CID 122016567) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-[[(2S,3R)-2-ethenyloxan-3-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(2S,3R)-2-ethenyloxan-3-yl]carbamoylamino]butanoic acid
PubChem CID122016567
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name4-[[(2S,3R)-2-ethenyloxan-3-yl]carbamoylamino]butanoic acid
SMILESC=C[C@@H]1OCCC[C@H]1NC(=O)NCCCC(=O)O
InChIInChI=1S/C12H20N2O4/c1-2-10-9(5-4-8-18-10)14-12(17)13-7-3-6-11(15)16/h2,9-10H,1,3-8H2,(H,15,16)(H2,13,14,17)/t9-,10+/m1/s1
InChIKeyKHFADJLIJVDTAM-ZJUUUORDSA-N
XLogP0.88
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.88
H-Bond Donors ≤ 53
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

4-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191606
4-(oxan-3-ylcarbamoylamino)butanoic acid
CID 63361595
3-[[2-(2-methylpropyl)oxan-3-yl]carbamoylamino]propanoic acid
CID 122010680
5-[(2-methyloxolan-3-yl)carbamoylamino]pentanoic acid
CID 82728125
4-[(2-ethylsulfanylcyclohexyl)carbamoylamino]butanoic acid
CID 122005456
4-[[(1R,2R)-2-ethoxycyclopentyl]carbamoylamino]butanoic acid
CID 122016980
4-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]butanoic acid
CID 122010625
1-but-3-enyl-3-[(1R,2R)-2-(dec-9-enylcarbamoylamino)cyclohexyl]urea
CID 102018358
6-[(2-ethylcyclohexyl)carbamoylamino]hexanoic acid
CID 61468058
6-(oxan-2-ylmethylcarbamoylamino)hexanoic acid
CID 55013881
4-[(2-benzylcyclopentyl)carbamoylamino]butanoic acid
CID 122002966
3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic acid
CID 122009972

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R)-2-ethenyloxan-3-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[(2S,3R)-2-ethenyloxan-3-yl]carbamoylamino]butanoic acid (CID 122016567) is 4-[[(2S,3R)-2-ethenyloxan-3-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[(2S,3R)-2-ethenyloxan-3-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[(2S,3R)-2-ethenyloxan-3-yl]carbamoylamino]butanoic acid is C=C[C@@H]1OCCC[C@H]1NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(2S,3R)-2-ethenyloxan-3-yl]carbamoylamino]butanoic acid?
The InChIKey is KHFADJLIJVDTAM-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-2-10-9(5-4-8-18-10)14-12(17)13-7-3-6-11(15)16/h2,9-10H,1,3-8H2,(H,15,16)(H2,13,14,17)/t9-,10+/m1/s1.
What are the key properties of 4-[[(2S,3R)-2-ethenyloxan-3-yl]carbamoylamino]butanoic acid?
4-[[(2S,3R)-2-ethenyloxan-3-yl]carbamoylamino]butanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R)-2-ethenyloxan-3-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122016567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).