sodium 5-[2-(3-hydroxypropoxy)ethylamino]-4-(methylamino)-5-oxopentanoate

C11H21N2NaO5 — CID 167548386

IUPACsodium 5-[2-(3-hydroxypropoxy)ethylamino]-4-(methylamino)-5-oxopentanoate
SMILESCNC(CCC(=O)[O-])C(=O)NCCOCCCO.[Na+]
InChIInChI=1S/C11H22N2O5.Na/c1-12-9(3-4-10(15)16)11(17)13-5-8-18-7-2-6-14;/h9,12,14H,2-8H2,1H3,(H,13,17)(H,15,16);/q;+1/p-1
InChIKeyABDUKUUHHOCNJN-UHFFFAOYSA-M
MW284.29 g/mol
LogP-5.38
Rot. Bonds11

About sodium 5-[2-(3-hydroxypropoxy)ethylamino]-4-(methylamino)-5-oxopentanoate

sodium 5-[2-(3-hydroxypropoxy)ethylamino]-4-(methylamino)-5-oxopentanoate (PubChem CID 167548386) has the molecular formula C11H21N2NaO5 and a molecular weight of 284.29 g/mol. Its IUPAC name is sodium 5-[2-(3-hydroxypropoxy)ethylamino]-4-(methylamino)-5-oxopentanoate.

Molecular Properties

Compound Namesodium 5-[2-(3-hydroxypropoxy)ethylamino]-4-(methylamino)-5-oxopentanoate
PubChem CID167548386
Molecular FormulaC11H21N2NaO5
Molecular Weight284.29 g/mol
Exact Mass284.13
IUPAC Namesodium 5-[2-(3-hydroxypropoxy)ethylamino]-4-(methylamino)-5-oxopentanoate
SMILESCNC(CCC(=O)[O-])C(=O)NCCOCCCO.[Na+]
InChIInChI=1S/C11H22N2O5.Na/c1-12-9(3-4-10(15)16)11(17)13-5-8-18-7-2-6-14;/h9,12,14H,2-8H2,1H3,(H,13,17)(H,15,16);/q;+1/p-1
InChIKeyABDUKUUHHOCNJN-UHFFFAOYSA-M
XLogP-5.38
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-5.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[amino-[4-(methylamino)-5-oxo-5-[2-(2-sulfanyloxyethoxy)ethylamino]pentanoyl]amino]-N'-[2-(2-hydroxyethoxy)ethyl]-N-[2-(2-sulfanyloxyethoxy)ethyl]pentanediamide
CID 166464835
2-methyl-N-[2-(4-methylpentoxy)ethyl]butanamide
CID 156530460
9-hydroxy-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]nonanamide
CID 155740636
2-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propanamide
CID 138727288
2-(methylamino)-5-oxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octanoic acid
CID 158031522
20-hydroxy-N-[2-[2-[5-[2-[2-[[10-(methylamino)-4,11-dioxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethyl]icosanamide
CID 158521151
5-hydroxy-N-[2-(3-methylbutoxy)ethyl]pentanamide
CID 79209495
sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoate
CID 153428515
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-(methylamino)-5-oxohexanamide
CID 178161930
4-hydroxy-N-[2-[2-(4-methylhexoxy)ethoxy]ethyl]butanamide
CID 163400778
N-[2-(4-hydroxybutoxy)ethyl]propanamide
CID 58493145
N-[2-(4-methylpentoxy)ethyl]acetamide
CID 138727622

Frequently Asked Questions

What is the IUPAC name of sodium 5-[2-(3-hydroxypropoxy)ethylamino]-4-(methylamino)-5-oxopentanoate?
The IUPAC name of sodium 5-[2-(3-hydroxypropoxy)ethylamino]-4-(methylamino)-5-oxopentanoate (CID 167548386) is sodium 5-[2-(3-hydroxypropoxy)ethylamino]-4-(methylamino)-5-oxopentanoate.
What is the SMILES notation for sodium 5-[2-(3-hydroxypropoxy)ethylamino]-4-(methylamino)-5-oxopentanoate?
The canonical SMILES for sodium 5-[2-(3-hydroxypropoxy)ethylamino]-4-(methylamino)-5-oxopentanoate is CNC(CCC(=O)[O-])C(=O)NCCOCCCO.[Na+].
What is the InChIKey of sodium 5-[2-(3-hydroxypropoxy)ethylamino]-4-(methylamino)-5-oxopentanoate?
The InChIKey is ABDUKUUHHOCNJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22N2O5.Na/c1-12-9(3-4-10(15)16)11(17)13-5-8-18-7-2-6-14;/h9,12,14H,2-8H2,1H3,(H,13,17)(H,15,16);/q;+1/p-1.
What are the key properties of sodium 5-[2-(3-hydroxypropoxy)ethylamino]-4-(methylamino)-5-oxopentanoate?
sodium 5-[2-(3-hydroxypropoxy)ethylamino]-4-(methylamino)-5-oxopentanoate has a molecular weight of 284.29 g/mol, XLogP of -5.38, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[2-(3-hydroxypropoxy)ethylamino]-4-(methylamino)-5-oxopentanoate is sourced from PubChem (CID 167548386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).