3-(but-3-en-2-ylcarbamoylamino)-2-methoxypropanoic acid

C9H16N2O4 — CID 106110511

IUPAC3-(but-3-en-2-ylcarbamoylamino)-2-methoxypropanoic acid
SMILESC=CC(C)NC(=O)NCC(OC)C(=O)O
InChIInChI=1S/C9H16N2O4/c1-4-6(2)11-9(14)10-5-7(15-3)8(12)13/h4,6-7H,1,5H2,2-3H3,(H,12,13)(H2,10,11,14)
InChIKeyRLGQVSLOEWJVMH-UHFFFAOYSA-N
MW216.24 g/mol
LogP-0.04
Rot. Bonds6

About 3-(but-3-en-2-ylcarbamoylamino)-2-methoxypropanoic acid

3-(but-3-en-2-ylcarbamoylamino)-2-methoxypropanoic acid (PubChem CID 106110511) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-(but-3-en-2-ylcarbamoylamino)-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-(but-3-en-2-ylcarbamoylamino)-2-methoxypropanoic acid
PubChem CID106110511
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name3-(but-3-en-2-ylcarbamoylamino)-2-methoxypropanoic acid
SMILESC=CC(C)NC(=O)NCC(OC)C(=O)O
InChIInChI=1S/C9H16N2O4/c1-4-6(2)11-9(14)10-5-7(15-3)8(12)13/h4,6-7H,1,5H2,2-3H3,(H,12,13)(H2,10,11,14)
InChIKeyRLGQVSLOEWJVMH-UHFFFAOYSA-N
XLogP-0.04
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid
CID 106110258
(2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 104864756
3-[[1-(cyclopropylamino)-1-oxopropan-2-yl]carbamoylamino]-2-methoxypropanoic acid
CID 114144760
4-(but-3-en-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841105
3-[[(2R)-2-aminopropanoyl]amino]-2-methoxypropanoic acid
CID 106109032
2-methoxy-3-(propan-2-yloxycarbonylamino)propanoic acid
CID 106108243
2-methoxy-3-[[2-(prop-2-enylamino)acetyl]amino]propanoic acid
CID 106108807
2-methoxy-3-[(1-methylcyclopentyl)carbamoylamino]propanoic acid
CID 106110254
3-[1-(2-chlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid
CID 106109901
3-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]-2-methoxypropanoic acid
CID 106110715
3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-2-methoxypropanoic acid
CID 106109747
3-[(2,2-difluoroacetyl)amino]-2-methoxypropanoic acid
CID 106107877

Frequently Asked Questions

What is the IUPAC name of 3-(but-3-en-2-ylcarbamoylamino)-2-methoxypropanoic acid?
The IUPAC name of 3-(but-3-en-2-ylcarbamoylamino)-2-methoxypropanoic acid (CID 106110511) is 3-(but-3-en-2-ylcarbamoylamino)-2-methoxypropanoic acid.
What is the SMILES notation for 3-(but-3-en-2-ylcarbamoylamino)-2-methoxypropanoic acid?
The canonical SMILES for 3-(but-3-en-2-ylcarbamoylamino)-2-methoxypropanoic acid is C=CC(C)NC(=O)NCC(OC)C(=O)O.
What is the InChIKey of 3-(but-3-en-2-ylcarbamoylamino)-2-methoxypropanoic acid?
The InChIKey is RLGQVSLOEWJVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-4-6(2)11-9(14)10-5-7(15-3)8(12)13/h4,6-7H,1,5H2,2-3H3,(H,12,13)(H2,10,11,14).
What are the key properties of 3-(but-3-en-2-ylcarbamoylamino)-2-methoxypropanoic acid?
3-(but-3-en-2-ylcarbamoylamino)-2-methoxypropanoic acid has a molecular weight of 216.24 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-en-2-ylcarbamoylamino)-2-methoxypropanoic acid is sourced from PubChem (CID 106110511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).