2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate

C9H10NO6- — CID 139031387

IUPAC2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate
SMILESN[C@@H](CC(C=CC(=O)C(=O)O)=C[O-])C(=O)O
InChIInChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,11H,3,10H2,(H,13,14)(H,15,16)/p-1/t6-/m0/s1
InChIKeyBHPUNZCEYTVDTI-LURJTMIESA-M
MW228.18 g/mol
LogP-1.76
Rot. Bonds6

About 2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate

2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate (PubChem CID 139031387) has the molecular formula C9H10NO6- and a molecular weight of 228.18 g/mol. Its IUPAC name is 2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate.

Molecular Properties

Compound Name2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate
PubChem CID139031387
Molecular FormulaC9H10NO6-
Molecular Weight228.18 g/mol
Exact Mass228.05
IUPAC Name2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate
SMILESN[C@@H](CC(C=CC(=O)C(=O)O)=C[O-])C(=O)O
InChIInChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,11H,3,10H2,(H,13,14)(H,15,16)/p-1/t6-/m0/s1
InChIKeyBHPUNZCEYTVDTI-LURJTMIESA-M
XLogP-1.76
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate 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

2-aminobutanedioic acid;but-2-enedioic acid
CID 173065727
2-amino-4-ethylidenehept-5-enoic acid
CID 123282783
2-aminobutanedioic acid;molybdenum
CID 76550864
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
2-aminobutanedioic acid;selane
CID 174828111
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
tris((2S)-2-aminobutanedioic acid);phosphane
CID 172741864
azanium (2S)-2-aminobutanedioic acid
CID 10130050
CID 131864134
CID 131864134
calcium;2-aminobutanedioic acid;carbonate
CID 174334285
strontium;2-aminobutanedioic acid;hydride
CID 174538201

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate?
The IUPAC name of 2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate (CID 139031387) is 2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate.
What is the SMILES notation for 2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate?
The canonical SMILES for 2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate is N[C@@H](CC(C=CC(=O)C(=O)O)=C[O-])C(=O)O.
What is the InChIKey of 2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate?
The InChIKey is BHPUNZCEYTVDTI-LURJTMIESA-M. The full InChI is InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,11H,3,10H2,(H,13,14)(H,15,16)/p-1/t6-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate?
2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate has a molecular weight of 228.18 g/mol, XLogP of -1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate is sourced from PubChem (CID 139031387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).