sodium 6-[(2-chloroacetyl)amino]hexanoate

C8H13ClNNaO3 — CID 159036987

IUPACsodium 6-[(2-chloroacetyl)amino]hexanoate
SMILESO=C([O-])CCCCCNC(=O)CCl.[Na+]
InChIInChI=1S/C8H14ClNO3.Na/c9-6-7(11)10-5-3-1-2-4-8(12)13;/h1-6H2,(H,10,11)(H,12,13);/q;+1/p-1
InChIKeyJVORKLDSGYTJJU-UHFFFAOYSA-M
MW229.64 g/mol
LogP-3.34
Rot. Bonds7

About sodium 6-[(2-chloroacetyl)amino]hexanoate

sodium 6-[(2-chloroacetyl)amino]hexanoate (PubChem CID 159036987) has the molecular formula C8H13ClNNaO3 and a molecular weight of 229.64 g/mol. Its IUPAC name is sodium 6-[(2-chloroacetyl)amino]hexanoate.

Molecular Properties

Compound Namesodium 6-[(2-chloroacetyl)amino]hexanoate
PubChem CID159036987
Molecular FormulaC8H13ClNNaO3
Molecular Weight229.64 g/mol
Exact Mass229.05
IUPAC Namesodium 6-[(2-chloroacetyl)amino]hexanoate
SMILESO=C([O-])CCCCCNC(=O)CCl.[Na+]
InChIInChI=1S/C8H14ClNO3.Na/c9-6-7(11)10-5-3-1-2-4-8(12)13;/h1-6H2,(H,10,11)(H,12,13);/q;+1/p-1
InChIKeyJVORKLDSGYTJJU-UHFFFAOYSA-M
XLogP-3.34
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.64
LogP ≤ 5-3.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate
CID 169006504
disodium;undecanedioate
CID 15107599
N-(6-aminohexyl)-2-chloroacetamide
CID 14484874
N-[7-[(2-chloroacetyl)amino]heptyl]propanamide
CID 163838006
2-chloro-N-dotriacontylacetamide
CID 163206961
tridecanedioate
CID 6994474
2-chloro-N-(8-hydroxyoctyl)acetamide;ethane
CID 142307280
4-(hexylamino)-4-oxobutanoate
CID 2192505
4-(octylamino)-4-oxobutanoate
CID 2063454
dibismuth;tris(nonanedioate)
CID 173224370
decanedioate dichloride
CID 21256251
calcium decanedioate
CID 11637296

Frequently Asked Questions

What is the IUPAC name of sodium 6-[(2-chloroacetyl)amino]hexanoate?
The IUPAC name of sodium 6-[(2-chloroacetyl)amino]hexanoate (CID 159036987) is sodium 6-[(2-chloroacetyl)amino]hexanoate.
What is the SMILES notation for sodium 6-[(2-chloroacetyl)amino]hexanoate?
The canonical SMILES for sodium 6-[(2-chloroacetyl)amino]hexanoate is O=C([O-])CCCCCNC(=O)CCl.[Na+].
What is the InChIKey of sodium 6-[(2-chloroacetyl)amino]hexanoate?
The InChIKey is JVORKLDSGYTJJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14ClNO3.Na/c9-6-7(11)10-5-3-1-2-4-8(12)13;/h1-6H2,(H,10,11)(H,12,13);/q;+1/p-1.
What are the key properties of sodium 6-[(2-chloroacetyl)amino]hexanoate?
sodium 6-[(2-chloroacetyl)amino]hexanoate has a molecular weight of 229.64 g/mol, XLogP of -3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[(2-chloroacetyl)amino]hexanoate is sourced from PubChem (CID 159036987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).