sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate

C15H28NNaO3S — CID 71466595

IUPACsodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)[O-].[Na+]
InChIInChI=1S/C15H29NO3S.Na/c1-2-3-4-5-6-7-8-9-10-11-14(17)16-13(12-20)15(18)19;/h13,20H,2-12H2,1H3,(H,16,17)(H,18,19);/q;+1/p-1/t13-;/m0./s1
InChIKeyBOBJYIGKWIIXEC-ZOWNYOTGSA-M
MW325.45 g/mol
LogP-0.92
Rot. Bonds13

About sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate

sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate (PubChem CID 71466595) has the molecular formula C15H28NNaO3S and a molecular weight of 325.45 g/mol. Its IUPAC name is sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate.

Molecular Properties

Compound Namesodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate
PubChem CID71466595
Molecular FormulaC15H28NNaO3S
Molecular Weight325.45 g/mol
Exact Mass325.17
IUPAC Namesodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)[O-].[Na+]
InChIInChI=1S/C15H29NO3S.Na/c1-2-3-4-5-6-7-8-9-10-11-14(17)16-13(12-20)15(18)19;/h13,20H,2-12H2,1H3,(H,16,17)(H,18,19);/q;+1/p-1/t13-;/m0./s1
InChIKeyBOBJYIGKWIIXEC-ZOWNYOTGSA-M
XLogP-0.92
TPSA69.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

lithium 2-(octadecanoylamino)-3-sulfanylpropanoate
CID 87246338
lithium (2R)-2-(octadecanoylamino)-3-sulfanylpropanoate
CID 87246339
(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
CID 171116750
2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate
CID 140657768
dipotassium;(2S)-2-(dodecanoylamino)butanedioate
CID 87121612
N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide
CID 155935614
5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate
CID 20606586
dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid
CID 157493011
zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)
CID 157255279
calcium;hydride;(2S)-2-(octadecanoylamino)pentanedioate
CID 139597136
aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)
CID 173022348
potassium;(2S)-2-(dodecanoylamino)pentanedioate;hydron
CID 71587285

Frequently Asked Questions

What is the IUPAC name of sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate?
The IUPAC name of sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate (CID 71466595) is sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate.
What is the SMILES notation for sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate?
The canonical SMILES for sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate is CCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate?
The InChIKey is BOBJYIGKWIIXEC-ZOWNYOTGSA-M. The full InChI is InChI=1S/C15H29NO3S.Na/c1-2-3-4-5-6-7-8-9-10-11-14(17)16-13(12-20)15(18)19;/h13,20H,2-12H2,1H3,(H,16,17)(H,18,19);/q;+1/p-1/t13-;/m0./s1.
What are the key properties of sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate?
sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate has a molecular weight of 325.45 g/mol, XLogP of -0.92, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R)-2-(dodecanoylamino)-3-sulfanylpropanoate is sourced from PubChem (CID 71466595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).