sodium (2S)-2-(undecylamino)pentanoate

C16H32NNaO2 — CID 102270355

IUPACsodium (2S)-2-(undecylamino)pentanoate
SMILESCCCCCCCCCCCN[C@@H](CCC)C(=O)[O-].[Na+]
InChIInChI=1S/C16H33NO2.Na/c1-3-5-6-7-8-9-10-11-12-14-17-15(13-4-2)16(18)19;/h15,17H,3-14H2,1-2H3,(H,18,19);/q;+1/p-1/t15-;/m0./s1
InChIKeyXJCPNWJRVLKWLL-RSAXXLAASA-M
MW293.43 g/mol
LogP0.03
Rot. Bonds14

About sodium (2S)-2-(undecylamino)pentanoate

sodium (2S)-2-(undecylamino)pentanoate (PubChem CID 102270355) has the molecular formula C16H32NNaO2 and a molecular weight of 293.43 g/mol. Its IUPAC name is sodium (2S)-2-(undecylamino)pentanoate.

Molecular Properties

Compound Namesodium (2S)-2-(undecylamino)pentanoate
PubChem CID102270355
Molecular FormulaC16H32NNaO2
Molecular Weight293.43 g/mol
Exact Mass293.23
IUPAC Namesodium (2S)-2-(undecylamino)pentanoate
SMILESCCCCCCCCCCCN[C@@H](CCC)C(=O)[O-].[Na+]
InChIInChI=1S/C16H33NO2.Na/c1-3-5-6-7-8-9-10-11-12-14-17-15(13-4-2)16(18)19;/h15,17H,3-14H2,1-2H3,(H,18,19);/q;+1/p-1/t15-;/m0./s1
InChIKeyXJCPNWJRVLKWLL-RSAXXLAASA-M
XLogP0.03
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

disodium;(2S)-2-(decylamino)pentanedioate
CID 141406009
sodium (2S)-6-amino-2-(octadecylamino)hexanoate
CID 172749951
disodium;2-(dodecylamino)butanedioate
CID 101484002
disodium bis(2-(dodecylamino)propanoate)
CID 141188240
CID 172894479
CID 172894479
2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286
2-(tridecylamino)octanamide
CID 154123950
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
dipotassium;2-aminoethanesulfonic acid;(2S)-2-(tetradecylamino)butanedioate
CID 175700171

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-(undecylamino)pentanoate?
The IUPAC name of sodium (2S)-2-(undecylamino)pentanoate (CID 102270355) is sodium (2S)-2-(undecylamino)pentanoate.
What is the SMILES notation for sodium (2S)-2-(undecylamino)pentanoate?
The canonical SMILES for sodium (2S)-2-(undecylamino)pentanoate is CCCCCCCCCCCN[C@@H](CCC)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-(undecylamino)pentanoate?
The InChIKey is XJCPNWJRVLKWLL-RSAXXLAASA-M. The full InChI is InChI=1S/C16H33NO2.Na/c1-3-5-6-7-8-9-10-11-12-14-17-15(13-4-2)16(18)19;/h15,17H,3-14H2,1-2H3,(H,18,19);/q;+1/p-1/t15-;/m0./s1.
What are the key properties of sodium (2S)-2-(undecylamino)pentanoate?
sodium (2S)-2-(undecylamino)pentanoate has a molecular weight of 293.43 g/mol, XLogP of 0.03, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-(undecylamino)pentanoate is sourced from PubChem (CID 102270355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).