sodium 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate

C12H19N2NaO4 — CID 140642395

IUPACsodium 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
SMILESC=C(C)C(=O)NCCNC(=O)C(C)C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C12H20N2O4.Na/c1-7(2)10(15)13-5-6-14-11(16)8(3)9(4)12(17)18;/h8-9H,1,5-6H2,2-4H3,(H,13,15)(H,14,16)(H,17,18);/q;+1/p-1
InChIKeyCCTWAWJYCOSAJG-UHFFFAOYSA-M
MW278.28 g/mol
LogP-4.18
Rot. Bonds7

About sodium 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate

sodium 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate (PubChem CID 140642395) has the molecular formula C12H19N2NaO4 and a molecular weight of 278.28 g/mol. Its IUPAC name is sodium 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Namesodium 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
PubChem CID140642395
Molecular FormulaC12H19N2NaO4
Molecular Weight278.28 g/mol
Exact Mass278.12
IUPAC Namesodium 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
SMILESC=C(C)C(=O)NCCNC(=O)C(C)C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C12H20N2O4.Na/c1-7(2)10(15)13-5-6-14-11(16)8(3)9(4)12(17)18;/h8-9H,1,5-6H2,2-4H3,(H,13,15)(H,14,16)(H,17,18);/q;+1/p-1
InChIKeyCCTWAWJYCOSAJG-UHFFFAOYSA-M
XLogP-4.18
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 5-4.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate 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-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide
CID 59773657
ethane;2-methyl-N-[2-(methylamino)ethyl]prop-2-enamide
CID 145071357
N-[2-[di(propan-2-yl)amino]ethyl]-2-methylprop-2-enamide
CID 87732978
2-methyl-N-propylprop-2-enamide;hydrobromide
CID 172725706
2-methyl-N-propylprop-2-enamide;hydrochloride
CID 87485783
N-(3,3-difluoropropyl)-2-methylprop-2-enamide
CID 89332583
N-[2-(2-hydroxyethylamino)ethyl]-2-methylprop-2-enamide
CID 87508731
2-methyl-N-[2-(2-methylpropoxy)ethyl]prop-2-enamide
CID 22336753
(2R,3R)-2,3-dimethylbutanedioate
CID 6950213
N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 159380399
2-(2-methylprop-2-enoylamino)ethyl 2-hydroxypropanoate
CID 87093893
4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496269

Frequently Asked Questions

What is the IUPAC name of sodium 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate?
The IUPAC name of sodium 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate (CID 140642395) is sodium 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate.
What is the SMILES notation for sodium 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate?
The canonical SMILES for sodium 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate is C=C(C)C(=O)NCCNC(=O)C(C)C(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate?
The InChIKey is CCTWAWJYCOSAJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20N2O4.Na/c1-7(2)10(15)13-5-6-14-11(16)8(3)9(4)12(17)18;/h8-9H,1,5-6H2,2-4H3,(H,13,15)(H,14,16)(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate?
sodium 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate has a molecular weight of 278.28 g/mol, XLogP of -4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-dimethyl-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 140642395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).