aminomethyl 3-(pent-4-enoylamino)propanoate

C9H16N2O3 — CID 163710958

IUPACaminomethyl 3-(pent-4-enoylamino)propanoate
SMILESC=CCCC(=O)NCCC(=O)OCN
InChIInChI=1S/C9H16N2O3/c1-2-3-4-8(12)11-6-5-9(13)14-7-10/h2H,1,3-7,10H2,(H,11,12)
InChIKeyKJEDQNZJVANGTC-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.08
Rot. Bonds7

About aminomethyl 3-(pent-4-enoylamino)propanoate

aminomethyl 3-(pent-4-enoylamino)propanoate (PubChem CID 163710958) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is aminomethyl 3-(pent-4-enoylamino)propanoate.

Molecular Properties

Compound Nameaminomethyl 3-(pent-4-enoylamino)propanoate
PubChem CID163710958
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Nameaminomethyl 3-(pent-4-enoylamino)propanoate
SMILESC=CCCC(=O)NCCC(=O)OCN
InChIInChI=1S/C9H16N2O3/c1-2-3-4-8(12)11-6-5-9(13)14-7-10/h2H,1,3-7,10H2,(H,11,12)
InChIKeyKJEDQNZJVANGTC-UHFFFAOYSA-N
XLogP-0.08
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aminomethyl 3-(pent-4-enoylamino)propanoate?
The IUPAC name of aminomethyl 3-(pent-4-enoylamino)propanoate (CID 163710958) is aminomethyl 3-(pent-4-enoylamino)propanoate.
What is the SMILES notation for aminomethyl 3-(pent-4-enoylamino)propanoate?
The canonical SMILES for aminomethyl 3-(pent-4-enoylamino)propanoate is C=CCCC(=O)NCCC(=O)OCN.
What is the InChIKey of aminomethyl 3-(pent-4-enoylamino)propanoate?
The InChIKey is KJEDQNZJVANGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-2-3-4-8(12)11-6-5-9(13)14-7-10/h2H,1,3-7,10H2,(H,11,12).
What are the key properties of aminomethyl 3-(pent-4-enoylamino)propanoate?
aminomethyl 3-(pent-4-enoylamino)propanoate has a molecular weight of 200.24 g/mol, XLogP of -0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethyl 3-(pent-4-enoylamino)propanoate is sourced from PubChem (CID 163710958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).