(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid

C7H11N3O4 — CID 6439892

IUPAC(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid
SMILESNC(=O)/C=C/C(=O)NC[C@H](N)C(=O)O
InChIInChI=1S/C7H11N3O4/c8-4(7(13)14)3-10-6(12)2-1-5(9)11/h1-2,4H,3,8H2,(H2,9,11)(H,10,12)(H,13,14)/b2-1+/t4-/m0/s1
InChIKeyTXNRYTCUNXUNFH-QPHDTYRISA-N
MW201.18 g/mol
LogP-2.44
Rot. Bonds5

About (2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid

(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid (PubChem CID 6439892) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid
PubChem CID6439892
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Name(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid
SMILESNC(=O)/C=C/C(=O)NC[C@H](N)C(=O)O
InChIInChI=1S/C7H11N3O4/c8-4(7(13)14)3-10-6(12)2-1-5(9)11/h1-2,4H,3,8H2,(H2,9,11)(H,10,12)(H,13,14)/b2-1+/t4-/m0/s1
InChIKeyTXNRYTCUNXUNFH-QPHDTYRISA-N
XLogP-2.44
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-2.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid 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-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid (CID 6439892) is (2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid is NC(=O)/C=C/C(=O)NC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid?
The InChIKey is TXNRYTCUNXUNFH-QPHDTYRISA-N. The full InChI is InChI=1S/C7H11N3O4/c8-4(7(13)14)3-10-6(12)2-1-5(9)11/h1-2,4H,3,8H2,(H2,9,11)(H,10,12)(H,13,14)/b2-1+/t4-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid?
(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid has a molecular weight of 201.18 g/mol, XLogP of -2.44, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 6439892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).