(2S)-2-amino-4-methylidenepentanedioic acid;azane

C6H12N2O4 — CID 87135811

IUPAC(2S)-2-amino-4-methylidenepentanedioic acid;azane
SMILESC=C(C[C@H](N)C(=O)O)C(=O)O.N
InChIInChI=1S/C6H9NO4.H3N/c1-3(5(8)9)2-4(7)6(10)11;/h4H,1-2,7H2,(H,8,9)(H,10,11);1H3/t4-;/m0./s1
InChIKeyUPRQYPHQOJODQT-WCCKRBBISA-N
MW176.17 g/mol
LogP-0.41
Rot. Bonds4

About (2S)-2-amino-4-methylidenepentanedioic acid;azane

(2S)-2-amino-4-methylidenepentanedioic acid;azane (PubChem CID 87135811) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is (2S)-2-amino-4-methylidenepentanedioic acid;azane.

Molecular Properties

Compound Name(2S)-2-amino-4-methylidenepentanedioic acid;azane
PubChem CID87135811
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name(2S)-2-amino-4-methylidenepentanedioic acid;azane
SMILESC=C(C[C@H](N)C(=O)O)C(=O)O.N
InChIInChI=1S/C6H9NO4.H3N/c1-3(5(8)9)2-4(7)6(10)11;/h4H,1-2,7H2,(H,8,9)(H,10,11);1H3/t4-;/m0./s1
InChIKeyUPRQYPHQOJODQT-WCCKRBBISA-N
XLogP-0.41
TPSA135.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylidenepentanedioic acid;azane?
The IUPAC name of (2S)-2-amino-4-methylidenepentanedioic acid;azane (CID 87135811) is (2S)-2-amino-4-methylidenepentanedioic acid;azane.
What is the SMILES notation for (2S)-2-amino-4-methylidenepentanedioic acid;azane?
The canonical SMILES for (2S)-2-amino-4-methylidenepentanedioic acid;azane is C=C(C[C@H](N)C(=O)O)C(=O)O.N.
What is the InChIKey of (2S)-2-amino-4-methylidenepentanedioic acid;azane?
The InChIKey is UPRQYPHQOJODQT-WCCKRBBISA-N. The full InChI is InChI=1S/C6H9NO4.H3N/c1-3(5(8)9)2-4(7)6(10)11;/h4H,1-2,7H2,(H,8,9)(H,10,11);1H3/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylidenepentanedioic acid;azane?
(2S)-2-amino-4-methylidenepentanedioic acid;azane has a molecular weight of 176.17 g/mol, XLogP of -0.41, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylidenepentanedioic acid;azane is sourced from PubChem (CID 87135811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).