(E)-4-(4-methoxybutylamino)but-2-enoic acid

C9H17NO3 — CID 103244318

IUPAC(E)-4-(4-methoxybutylamino)but-2-enoic acid
SMILESCOCCCCNC/C=C/C(=O)O
InChIInChI=1S/C9H17NO3/c1-13-8-3-2-6-10-7-4-5-9(11)12/h4-5,10H,2-3,6-8H2,1H3,(H,11,12)/b5-4+
InChIKeyPRKDVDLSAXTCEU-SNAWJCMRSA-N
MW187.24 g/mol
LogP0.64
Rot. Bonds8

About (E)-4-(4-methoxybutylamino)but-2-enoic acid

(E)-4-(4-methoxybutylamino)but-2-enoic acid (PubChem CID 103244318) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (E)-4-(4-methoxybutylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-methoxybutylamino)but-2-enoic acid
PubChem CID103244318
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(E)-4-(4-methoxybutylamino)but-2-enoic acid
SMILESCOCCCCNC/C=C/C(=O)O
InChIInChI=1S/C9H17NO3/c1-13-8-3-2-6-10-7-4-5-9(11)12/h4-5,10H,2-3,6-8H2,1H3,(H,11,12)/b5-4+
InChIKeyPRKDVDLSAXTCEU-SNAWJCMRSA-N
XLogP0.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methoxybutylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(4-methoxybutylamino)but-2-enoic acid (CID 103244318) is (E)-4-(4-methoxybutylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4-methoxybutylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(4-methoxybutylamino)but-2-enoic acid is COCCCCNC/C=C/C(=O)O.
What is the InChIKey of (E)-4-(4-methoxybutylamino)but-2-enoic acid?
The InChIKey is PRKDVDLSAXTCEU-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H17NO3/c1-13-8-3-2-6-10-7-4-5-9(11)12/h4-5,10H,2-3,6-8H2,1H3,(H,11,12)/b5-4+.
What are the key properties of (E)-4-(4-methoxybutylamino)but-2-enoic acid?
(E)-4-(4-methoxybutylamino)but-2-enoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methoxybutylamino)but-2-enoic acid is sourced from PubChem (CID 103244318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).