3-methyl-4-(pentan-3-ylamino)but-2-enoic acid

C10H19NO2 — CID 103231108

IUPAC3-methyl-4-(pentan-3-ylamino)but-2-enoic acid
SMILESCCC(CC)NCC(C)=CC(=O)O
InChIInChI=1S/C10H19NO2/c1-4-9(5-2)11-7-8(3)6-10(12)13/h6,9,11H,4-5,7H2,1-3H3,(H,12,13)
InChIKeyNWKPMUJIGJVYRD-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.80
Rot. Bonds6

About 3-methyl-4-(pentan-3-ylamino)but-2-enoic acid

3-methyl-4-(pentan-3-ylamino)but-2-enoic acid (PubChem CID 103231108) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 3-methyl-4-(pentan-3-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(pentan-3-ylamino)but-2-enoic acid
PubChem CID103231108
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name3-methyl-4-(pentan-3-ylamino)but-2-enoic acid
SMILESCCC(CC)NCC(C)=CC(=O)O
InChIInChI=1S/C10H19NO2/c1-4-9(5-2)11-7-8(3)6-10(12)13/h6,9,11H,4-5,7H2,1-3H3,(H,12,13)
InChIKeyNWKPMUJIGJVYRD-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
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 3-methyl-4-(pentan-3-ylamino)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(pentan-3-ylamino)but-2-enoic acid (CID 103231108) is 3-methyl-4-(pentan-3-ylamino)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(pentan-3-ylamino)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(pentan-3-ylamino)but-2-enoic acid is CCC(CC)NCC(C)=CC(=O)O.
What is the InChIKey of 3-methyl-4-(pentan-3-ylamino)but-2-enoic acid?
The InChIKey is NWKPMUJIGJVYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-4-9(5-2)11-7-8(3)6-10(12)13/h6,9,11H,4-5,7H2,1-3H3,(H,12,13).
What are the key properties of 3-methyl-4-(pentan-3-ylamino)but-2-enoic acid?
3-methyl-4-(pentan-3-ylamino)but-2-enoic acid has a molecular weight of 185.27 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(pentan-3-ylamino)but-2-enoic acid is sourced from PubChem (CID 103231108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).