(2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylbutanoate

C12H20N4O5 — CID 86583459

IUPAC(2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)/C=C/C(N)=O)C(=O)[O-]
InChIInChI=1S/C12H20N4O5/c1-6(2)10(12(20)21)16-11(19)7(13)5-15-9(18)4-3-8(14)17/h3-4,6-7,10H,5,13H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/b4-3+/t7-,10-/m0/s1
InChIKeyJAGLEOBXISHNNM-BRUQVKLWSA-N
MW300.32 g/mol
LogP-4.35
Rot. Bonds8

About (2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylbutanoate

(2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylbutanoate (PubChem CID 86583459) has the molecular formula C12H20N4O5 and a molecular weight of 300.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylbutanoate
PubChem CID86583459
Molecular FormulaC12H20N4O5
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name(2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)/C=C/C(N)=O)C(=O)[O-]
InChIInChI=1S/C12H20N4O5/c1-6(2)10(12(20)21)16-11(19)7(13)5-15-9(18)4-3-8(14)17/h3-4,6-7,10H,5,13H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/b4-3+/t7-,10-/m0/s1
InChIKeyJAGLEOBXISHNNM-BRUQVKLWSA-N
XLogP-4.35
TPSA169.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 5-4.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylbutanoate (CID 86583459) is (2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)/C=C/C(N)=O)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylbutanoate?
The InChIKey is JAGLEOBXISHNNM-BRUQVKLWSA-N. The full InChI is InChI=1S/C12H20N4O5/c1-6(2)10(12(20)21)16-11(19)7(13)5-15-9(18)4-3-8(14)17/h3-4,6-7,10H,5,13H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/b4-3+/t7-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylbutanoate?
(2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylbutanoate has a molecular weight of 300.32 g/mol, XLogP of -4.35, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-azaniumylpropanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 86583459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).