(2S)-2-aminopentanedioic acid;(Z)-but-2-enedioic acid

C9H13NO8 — CID 87236666

IUPAC(2S)-2-aminopentanedioic acid;(Z)-but-2-enedioic acid
SMILESN[C@@H](CCC(=O)O)C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C5H9NO4.C4H4O4/c6-3(5(9)10)1-2-4(7)8;5-3(6)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8)/b;2-1-/t3-;/m0./s1
InChIKeyNYBPFKCUSHIQDN-DPSIEZGHSA-N
MW263.20 g/mol
LogP-1.03
Rot. Bonds6

About (2S)-2-aminopentanedioic acid;(Z)-but-2-enedioic acid

(2S)-2-aminopentanedioic acid;(Z)-but-2-enedioic acid (PubChem CID 87236666) has the molecular formula C9H13NO8 and a molecular weight of 263.20 g/mol. Its IUPAC name is (2S)-2-aminopentanedioic acid;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name(2S)-2-aminopentanedioic acid;(Z)-but-2-enedioic acid
PubChem CID87236666
Molecular FormulaC9H13NO8
Molecular Weight263.20 g/mol
Exact Mass263.06
IUPAC Name(2S)-2-aminopentanedioic acid;(Z)-but-2-enedioic acid
SMILESN[C@@H](CCC(=O)O)C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C5H9NO4.C4H4O4/c6-3(5(9)10)1-2-4(7)8;5-3(6)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8)/b;2-1-/t3-;/m0./s1
InChIKeyNYBPFKCUSHIQDN-DPSIEZGHSA-N
XLogP-1.03
TPSA175.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 5-1.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-aminopentanedioic acid;(Z)-but-2-enedioic 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-aminopentanedioic acid;(Z)-but-2-enedioic acid?
The IUPAC name of (2S)-2-aminopentanedioic acid;(Z)-but-2-enedioic acid (CID 87236666) is (2S)-2-aminopentanedioic acid;(Z)-but-2-enedioic acid.
What is the SMILES notation for (2S)-2-aminopentanedioic acid;(Z)-but-2-enedioic acid?
The canonical SMILES for (2S)-2-aminopentanedioic acid;(Z)-but-2-enedioic acid is N[C@@H](CCC(=O)O)C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (2S)-2-aminopentanedioic acid;(Z)-but-2-enedioic acid?
The InChIKey is NYBPFKCUSHIQDN-DPSIEZGHSA-N. The full InChI is InChI=1S/C5H9NO4.C4H4O4/c6-3(5(9)10)1-2-4(7)8;5-3(6)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8)/b;2-1-/t3-;/m0./s1.
What are the key properties of (2S)-2-aminopentanedioic acid;(Z)-but-2-enedioic acid?
(2S)-2-aminopentanedioic acid;(Z)-but-2-enedioic acid has a molecular weight of 263.20 g/mol, XLogP of -1.03, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopentanedioic acid;(Z)-but-2-enedioic acid is sourced from PubChem (CID 87236666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).