(2S)-2-amino-3-methylidenepentanedioic acid

C6H9NO4 — CID 87247381

IUPAC(2S)-2-amino-3-methylidenepentanedioic acid
SMILESC=C(CC(=O)O)[C@H](N)C(=O)O
InChIInChI=1S/C6H9NO4/c1-3(2-4(8)9)5(7)6(10)11/h5H,1-2,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKeyOWIOLRLBBLWATG-YFKPBYRVSA-N
MW159.14 g/mol
LogP-0.57
Rot. Bonds4

About (2S)-2-amino-3-methylidenepentanedioic acid

(2S)-2-amino-3-methylidenepentanedioic acid (PubChem CID 87247381) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is (2S)-2-amino-3-methylidenepentanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methylidenepentanedioic acid
PubChem CID87247381
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name(2S)-2-amino-3-methylidenepentanedioic acid
SMILESC=C(CC(=O)O)[C@H](N)C(=O)O
InChIInChI=1S/C6H9NO4/c1-3(2-4(8)9)5(7)6(10)11/h5H,1-2,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKeyOWIOLRLBBLWATG-YFKPBYRVSA-N
XLogP-0.57
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-methylidenepentanedioic 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

CID 439282
CID 439282
CID 96407
CID 96407
CID 7282388
CID 7282388
CID 18635633
CID 18635633
CID 15600654
CID 15600654
CID 12755839
CID 12755839
CID 343167
CID 343167
CID 46845579
CID 46845579
CID 129723136
CID 129723136
CID 12755840
CID 12755840
CID 60054902
CID 60054902
CID 87135811
CID 87135811

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylidenepentanedioic acid?
The IUPAC name of (2S)-2-amino-3-methylidenepentanedioic acid (CID 87247381) is (2S)-2-amino-3-methylidenepentanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-methylidenepentanedioic acid?
The canonical SMILES for (2S)-2-amino-3-methylidenepentanedioic acid is C=C(CC(=O)O)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methylidenepentanedioic acid?
The InChIKey is OWIOLRLBBLWATG-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9NO4/c1-3(2-4(8)9)5(7)6(10)11/h5H,1-2,7H2,(H,8,9)(H,10,11)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-3-methylidenepentanedioic acid?
(2S)-2-amino-3-methylidenepentanedioic acid has a molecular weight of 159.14 g/mol, XLogP of -0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylidenepentanedioic acid is sourced from PubChem (CID 87247381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).