disodium;4-amino-2-[2-[2-(carboxylatomethylamino)ethylamino]ethylamino]-4-oxobutanoate

C10H18N4Na2O5 — CID 159111471

IUPACdisodium;4-amino-2-[2-[2-(carboxylatomethylamino)ethylamino]ethylamino]-4-oxobutanoate
SMILESNC(=O)CC(NCCNCCNCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H20N4O5.2Na/c11-8(15)5-7(10(18)19)14-4-3-12-1-2-13-6-9(16)17;;/h7,12-14H,1-6H2,(H2,11,15)(H,16,17)(H,18,19);;/q;2*+1/p-2
InChIKeyKENYIQLHCBLRSE-UHFFFAOYSA-L
MW320.26 g/mol
LogP-11.49
Rot. Bonds12

About disodium;4-amino-2-[2-[2-(carboxylatomethylamino)ethylamino]ethylamino]-4-oxobutanoate

disodium;4-amino-2-[2-[2-(carboxylatomethylamino)ethylamino]ethylamino]-4-oxobutanoate (PubChem CID 159111471) has the molecular formula C10H18N4Na2O5 and a molecular weight of 320.26 g/mol. Its IUPAC name is disodium;4-amino-2-[2-[2-(carboxylatomethylamino)ethylamino]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Namedisodium;4-amino-2-[2-[2-(carboxylatomethylamino)ethylamino]ethylamino]-4-oxobutanoate
PubChem CID159111471
Molecular FormulaC10H18N4Na2O5
Molecular Weight320.26 g/mol
Exact Mass320.11
IUPAC Namedisodium;4-amino-2-[2-[2-(carboxylatomethylamino)ethylamino]ethylamino]-4-oxobutanoate
SMILESNC(=O)CC(NCCNCCNCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H20N4O5.2Na/c11-8(15)5-7(10(18)19)14-4-3-12-1-2-13-6-9(16)17;;/h7,12-14H,1-6H2,(H2,11,15)(H,16,17)(H,18,19);;/q;2*+1/p-2
InChIKeyKENYIQLHCBLRSE-UHFFFAOYSA-L
XLogP-11.49
TPSA159.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 5-11.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze disodium;4-amino-2-[2-[2-(carboxylatomethylamino)ethylamino]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

disodium bis(2-(2-aminoethylamino)acetate)
CID 173036397
sodium;2-(2-aminoethylamino)acetate;tris(ethane-1,2-diamine)
CID 23701740
(2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate
CID 7319306
tetrasodium bis(2-(carboxylatomethylamino)acetate)
CID 141397482
sodium 2-(2-hydroxyethylamino)acetate
CID 23668304
2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]acetamide
CID 57107156
disodium;2-(dodecylamino)butanedioate
CID 101484002
carbon monoxide;(2S)-2-(carboxylatomethylamino)butanedioate;hydron;technetium-99
CID 76964784
disodium;(2S)-2-(2,2-dihydroxyethylamino)butanedioate
CID 139890235
diazanium;2-(carboxylatomethylamino)acetate
CID 18769481
4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid
CID 78061847
(2S)-2-(carbamoylamino)butanedioate
CID 5460257

Frequently Asked Questions

What is the IUPAC name of disodium;4-amino-2-[2-[2-(carboxylatomethylamino)ethylamino]ethylamino]-4-oxobutanoate?
The IUPAC name of disodium;4-amino-2-[2-[2-(carboxylatomethylamino)ethylamino]ethylamino]-4-oxobutanoate (CID 159111471) is disodium;4-amino-2-[2-[2-(carboxylatomethylamino)ethylamino]ethylamino]-4-oxobutanoate.
What is the SMILES notation for disodium;4-amino-2-[2-[2-(carboxylatomethylamino)ethylamino]ethylamino]-4-oxobutanoate?
The canonical SMILES for disodium;4-amino-2-[2-[2-(carboxylatomethylamino)ethylamino]ethylamino]-4-oxobutanoate is NC(=O)CC(NCCNCCNCC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;4-amino-2-[2-[2-(carboxylatomethylamino)ethylamino]ethylamino]-4-oxobutanoate?
The InChIKey is KENYIQLHCBLRSE-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H20N4O5.2Na/c11-8(15)5-7(10(18)19)14-4-3-12-1-2-13-6-9(16)17;;/h7,12-14H,1-6H2,(H2,11,15)(H,16,17)(H,18,19);;/q;2*+1/p-2.
What are the key properties of disodium;4-amino-2-[2-[2-(carboxylatomethylamino)ethylamino]ethylamino]-4-oxobutanoate?
disodium;4-amino-2-[2-[2-(carboxylatomethylamino)ethylamino]ethylamino]-4-oxobutanoate has a molecular weight of 320.26 g/mol, XLogP of -11.49, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-amino-2-[2-[2-(carboxylatomethylamino)ethylamino]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 159111471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).