2-amino-4-methylpentanoic acid;2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid

C13H24N2O5 — CID 138543859

IUPAC2-amino-4-methylpentanoic acid;2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid
SMILESC/C=C(\C)C(=O)NCC(=O)O.CC(C)CC(N)C(=O)O
InChIInChI=1S/C7H11NO3.C6H13NO2/c1-3-5(2)7(11)8-4-6(9)10;1-4(2)3-5(7)6(8)9/h3H,4H2,1-2H3,(H,8,11)(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9)/b5-3+;
InChIKeyZXQBGTCBHZCFEI-WGCWOXMQSA-N
MW288.34 g/mol
LogP0.60
Rot. Bonds6

About 2-amino-4-methylpentanoic acid;2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid

2-amino-4-methylpentanoic acid;2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid (PubChem CID 138543859) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-amino-4-methylpentanoic acid;2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-amino-4-methylpentanoic acid;2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid
PubChem CID138543859
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name2-amino-4-methylpentanoic acid;2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid
SMILESC/C=C(\C)C(=O)NCC(=O)O.CC(C)CC(N)C(=O)O
InChIInChI=1S/C7H11NO3.C6H13NO2/c1-3-5(2)7(11)8-4-6(9)10;1-4(2)3-5(7)6(8)9/h3H,4H2,1-2H3,(H,8,11)(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9)/b5-3+;
InChIKeyZXQBGTCBHZCFEI-WGCWOXMQSA-N
XLogP0.60
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-4-methylpentanoic acid;2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-{[(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-azaniumylpropanoyl]amino}-4-methylpentanoate
CID 86583462
dapdiamide C
CID 45379389
N2-(2-Methylacryloyl)-L-lysine
CID 18634837
dapdiamide B
CID 45379388
3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-L-alanyl-L-isoleucine
CID 86583461
N-methacryl-oyl-l-leucine
CID 18649319
N-acryloyl l-leucine
CID 22826147
Crotonyllysine
CID 22838750
(2S)-6-amino-2-(but-2-enoylamino)hexanoic acid
CID 54183329
Maleimidocaproyl valine
CID 66850554
(2S)-2-(3-fluoroprop-2-enoylamino)-4-methylpentanoic acid
CID 54288462
(2S)-2-(2-fluoroprop-2-enoylamino)-4-methylpentanoic acid
CID 88457993

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylpentanoic acid;2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid?
The IUPAC name of 2-amino-4-methylpentanoic acid;2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid (CID 138543859) is 2-amino-4-methylpentanoic acid;2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-amino-4-methylpentanoic acid;2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-amino-4-methylpentanoic acid;2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid is C/C=C(\C)C(=O)NCC(=O)O.CC(C)CC(N)C(=O)O.
What is the InChIKey of 2-amino-4-methylpentanoic acid;2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid?
The InChIKey is ZXQBGTCBHZCFEI-WGCWOXMQSA-N. The full InChI is InChI=1S/C7H11NO3.C6H13NO2/c1-3-5(2)7(11)8-4-6(9)10;1-4(2)3-5(7)6(8)9/h3H,4H2,1-2H3,(H,8,11)(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9)/b5-3+;.
What are the key properties of 2-amino-4-methylpentanoic acid;2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid?
2-amino-4-methylpentanoic acid;2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid has a molecular weight of 288.34 g/mol, XLogP of 0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylpentanoic acid;2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid is sourced from PubChem (CID 138543859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).