(E)-4-(3-methylpentan-2-ylamino)but-2-enoic acid

C10H19NO2 — CID 103244056

IUPAC(E)-4-(3-methylpentan-2-ylamino)but-2-enoic acid
SMILESCCC(C)C(C)NC/C=C/C(=O)O
InChIInChI=1S/C10H19NO2/c1-4-8(2)9(3)11-7-5-6-10(12)13/h5-6,8-9,11H,4,7H2,1-3H3,(H,12,13)/b6-5+
InChIKeyYLDQTFZPTNOEBP-AATRIKPKSA-N
MW185.27 g/mol
LogP1.65
Rot. Bonds6

About (E)-4-(3-methylpentan-2-ylamino)but-2-enoic acid

(E)-4-(3-methylpentan-2-ylamino)but-2-enoic acid (PubChem CID 103244056) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (E)-4-(3-methylpentan-2-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-methylpentan-2-ylamino)but-2-enoic acid
PubChem CID103244056
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(E)-4-(3-methylpentan-2-ylamino)but-2-enoic acid
SMILESCCC(C)C(C)NC/C=C/C(=O)O
InChIInChI=1S/C10H19NO2/c1-4-8(2)9(3)11-7-5-6-10(12)13/h5-6,8-9,11H,4,7H2,1-3H3,(H,12,13)/b6-5+
InChIKeyYLDQTFZPTNOEBP-AATRIKPKSA-N
XLogP1.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-methylpentan-2-ylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(3-methylpentan-2-ylamino)but-2-enoic acid (CID 103244056) is (E)-4-(3-methylpentan-2-ylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-methylpentan-2-ylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-methylpentan-2-ylamino)but-2-enoic acid is CCC(C)C(C)NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-(3-methylpentan-2-ylamino)but-2-enoic acid?
The InChIKey is YLDQTFZPTNOEBP-AATRIKPKSA-N. The full InChI is InChI=1S/C10H19NO2/c1-4-8(2)9(3)11-7-5-6-10(12)13/h5-6,8-9,11H,4,7H2,1-3H3,(H,12,13)/b6-5+.
What are the key properties of (E)-4-(3-methylpentan-2-ylamino)but-2-enoic acid?
(E)-4-(3-methylpentan-2-ylamino)but-2-enoic acid has a molecular weight of 185.27 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methylpentan-2-ylamino)but-2-enoic acid is sourced from PubChem (CID 103244056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).