3-(2-prop-2-enylpent-4-enoylamino)butanoic acid

C12H19NO3 — CID 119347682

IUPAC3-(2-prop-2-enylpent-4-enoylamino)butanoic acid
SMILESC=CCC(CC=C)C(=O)NC(C)CC(=O)O
InChIInChI=1S/C12H19NO3/c1-4-6-10(7-5-2)12(16)13-9(3)8-11(14)15/h4-5,9-10H,1-2,6-8H2,3H3,(H,13,16)(H,14,15)
InChIKeyMJPQAVMBLAKWBN-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.73
Rot. Bonds8

About 3-(2-prop-2-enylpent-4-enoylamino)butanoic acid

3-(2-prop-2-enylpent-4-enoylamino)butanoic acid (PubChem CID 119347682) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-(2-prop-2-enylpent-4-enoylamino)butanoic acid.

Molecular Properties

Compound Name3-(2-prop-2-enylpent-4-enoylamino)butanoic acid
PubChem CID119347682
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-(2-prop-2-enylpent-4-enoylamino)butanoic acid
SMILESC=CCC(CC=C)C(=O)NC(C)CC(=O)O
InChIInChI=1S/C12H19NO3/c1-4-6-10(7-5-2)12(16)13-9(3)8-11(14)15/h4-5,9-10H,1-2,6-8H2,3H3,(H,13,16)(H,14,15)
InChIKeyMJPQAVMBLAKWBN-UHFFFAOYSA-N
XLogP1.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-amino-2-methylpropanoyl)amino]butanoic acid
CID 62670881
3-(pent-4-enoylamino)butanoic acid
CID 62683470
3-[[(2R)-2-aminopropanoyl]amino]butanoic acid
CID 78973363
pent-4-en-2-ylcarbamic acid
CID 146626901
tert-butyl (3R)-3-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]hex-5-enoate;(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
CID 90750555
4-(2-prop-2-enylpent-4-enoylamino)butanoic acid
CID 119352381
2-(2,2-dimethylpropyl)-N-propan-2-ylpent-4-enamide
CID 21366384
3-hydroxy-4-(pent-4-en-2-ylamino)butanoic acid
CID 103265692
methane;2-prop-2-enylbutanedioic acid;hydrofluoride
CID 174751043
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
3-(2,3,3-trimethylbutanoylamino)butanoic acid
CID 119347954
(2R)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N'-[(2R)-1-hydroxypropan-2-yl]-2-prop-2-enylbutanediamide
CID 6605553

Frequently Asked Questions

What is the IUPAC name of 3-(2-prop-2-enylpent-4-enoylamino)butanoic acid?
The IUPAC name of 3-(2-prop-2-enylpent-4-enoylamino)butanoic acid (CID 119347682) is 3-(2-prop-2-enylpent-4-enoylamino)butanoic acid.
What is the SMILES notation for 3-(2-prop-2-enylpent-4-enoylamino)butanoic acid?
The canonical SMILES for 3-(2-prop-2-enylpent-4-enoylamino)butanoic acid is C=CCC(CC=C)C(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-(2-prop-2-enylpent-4-enoylamino)butanoic acid?
The InChIKey is MJPQAVMBLAKWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-6-10(7-5-2)12(16)13-9(3)8-11(14)15/h4-5,9-10H,1-2,6-8H2,3H3,(H,13,16)(H,14,15).
What are the key properties of 3-(2-prop-2-enylpent-4-enoylamino)butanoic acid?
3-(2-prop-2-enylpent-4-enoylamino)butanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-prop-2-enylpent-4-enoylamino)butanoic acid is sourced from PubChem (CID 119347682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).