2-(2,3-dimethoxypropylcarbamoylamino)pent-4-enoic acid

C11H20N2O5 — CID 114101302

IUPAC2-(2,3-dimethoxypropylcarbamoylamino)pent-4-enoic acid
SMILESC=CCC(NC(=O)NCC(COC)OC)C(=O)O
InChIInChI=1S/C11H20N2O5/c1-4-5-9(10(14)15)13-11(16)12-6-8(18-3)7-17-2/h4,8-9H,1,5-7H2,2-3H3,(H,14,15)(H2,12,13,16)
InChIKeyHSGCSHFVNUPKKF-UHFFFAOYSA-N
MW260.29 g/mol
LogP-0.02
Rot. Bonds9

About 2-(2,3-dimethoxypropylcarbamoylamino)pent-4-enoic acid

2-(2,3-dimethoxypropylcarbamoylamino)pent-4-enoic acid (PubChem CID 114101302) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-(2,3-dimethoxypropylcarbamoylamino)pent-4-enoic acid.

Molecular Properties

Compound Name2-(2,3-dimethoxypropylcarbamoylamino)pent-4-enoic acid
PubChem CID114101302
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name2-(2,3-dimethoxypropylcarbamoylamino)pent-4-enoic acid
SMILESC=CCC(NC(=O)NCC(COC)OC)C(=O)O
InChIInChI=1S/C11H20N2O5/c1-4-5-9(10(14)15)13-11(16)12-6-8(18-3)7-17-2/h4,8-9H,1,5-7H2,2-3H3,(H,14,15)(H2,12,13,16)
InChIKeyHSGCSHFVNUPKKF-UHFFFAOYSA-N
XLogP-0.02
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2,3-dimethoxypropylcarbamoylamino)hexanoic acid
CID 114101270
2-(ethylcarbamoylamino)-3-methoxypropanoic acid
CID 81076919
4,5-dimethoxypent-1-ene
CID 73040162
2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid
CID 114114312
2-(3-methylpentan-3-ylcarbamoylamino)pent-4-enoic acid
CID 106330764
2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid
CID 106340387
3-cyclopropyl-2-[(3-methoxy-2-methylpropyl)carbamoylamino]propanoic acid
CID 112735106
2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid
CID 106900498
3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid
CID 81084281
(2R)-2-[(3-methoxy-2-methylpropyl)carbamoylamino]propanoic acid
CID 78979081
(2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 63307007
2-(2,3-dimethoxypropylcarbamoyl)-3,3-dimethylbutanoic acid
CID 114101634

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxypropylcarbamoylamino)pent-4-enoic acid?
The IUPAC name of 2-(2,3-dimethoxypropylcarbamoylamino)pent-4-enoic acid (CID 114101302) is 2-(2,3-dimethoxypropylcarbamoylamino)pent-4-enoic acid.
What is the SMILES notation for 2-(2,3-dimethoxypropylcarbamoylamino)pent-4-enoic acid?
The canonical SMILES for 2-(2,3-dimethoxypropylcarbamoylamino)pent-4-enoic acid is C=CCC(NC(=O)NCC(COC)OC)C(=O)O.
What is the InChIKey of 2-(2,3-dimethoxypropylcarbamoylamino)pent-4-enoic acid?
The InChIKey is HSGCSHFVNUPKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5/c1-4-5-9(10(14)15)13-11(16)12-6-8(18-3)7-17-2/h4,8-9H,1,5-7H2,2-3H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-(2,3-dimethoxypropylcarbamoylamino)pent-4-enoic acid?
2-(2,3-dimethoxypropylcarbamoylamino)pent-4-enoic acid has a molecular weight of 260.29 g/mol, XLogP of -0.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxypropylcarbamoylamino)pent-4-enoic acid is sourced from PubChem (CID 114101302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).