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

C9H17NO2 — CID 103249030

IUPAC(E)-4-(2-methylbutylamino)but-2-enoic acid
SMILESCCC(C)CNC/C=C/C(=O)O
InChIInChI=1S/C9H17NO2/c1-3-8(2)7-10-6-4-5-9(11)12/h4-5,8,10H,3,6-7H2,1-2H3,(H,11,12)/b5-4+
InChIKeyGTAUBVGMUJXHCQ-SNAWJCMRSA-N
MW171.24 g/mol
LogP1.26
Rot. Bonds6

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

(E)-4-(2-methylbutylamino)but-2-enoic acid (PubChem CID 103249030) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (E)-4-(2-methylbutylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-methylbutylamino)but-2-enoic acid
PubChem CID103249030
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(E)-4-(2-methylbutylamino)but-2-enoic acid
SMILESCCC(C)CNC/C=C/C(=O)O
InChIInChI=1S/C9H17NO2/c1-3-8(2)7-10-6-4-5-9(11)12/h4-5,8,10H,3,6-7H2,1-2H3,(H,11,12)/b5-4+
InChIKeyGTAUBVGMUJXHCQ-SNAWJCMRSA-N
XLogP1.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-methylbutylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(2-methylbutylamino)but-2-enoic acid (CID 103249030) is (E)-4-(2-methylbutylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2-methylbutylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(2-methylbutylamino)but-2-enoic acid is CCC(C)CNC/C=C/C(=O)O.
What is the InChIKey of (E)-4-(2-methylbutylamino)but-2-enoic acid?
The InChIKey is GTAUBVGMUJXHCQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-8(2)7-10-6-4-5-9(11)12/h4-5,8,10H,3,6-7H2,1-2H3,(H,11,12)/b5-4+.
What are the key properties of (E)-4-(2-methylbutylamino)but-2-enoic acid?
(E)-4-(2-methylbutylamino)but-2-enoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methylbutylamino)but-2-enoic acid is sourced from PubChem (CID 103249030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).