sodium;hydride;(2S)-2-[N-(4-sulfanylbutyl)anilino]propanoic acid

C13H20NNaO2S — CID 173287382

IUPACsodium;hydride;(2S)-2-[N-(4-sulfanylbutyl)anilino]propanoic acid
SMILESC[C@@H](C(=O)O)N(CCCCS)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C13H19NO2S.Na.H/c1-11(13(15)16)14(9-5-6-10-17)12-7-3-2-4-8-12;;/h2-4,7-8,11,17H,5-6,9-10H2,1H3,(H,15,16);;/q;+1;-1/t11-;;/m0../s1
InChIKeyYGZKAGANZVAWRG-IDMXKUIJSA-N
MW277.36 g/mol
LogP-0.21
Rot. Bonds7

About sodium;hydride;(2S)-2-[N-(4-sulfanylbutyl)anilino]propanoic acid

sodium;hydride;(2S)-2-[N-(4-sulfanylbutyl)anilino]propanoic acid (PubChem CID 173287382) has the molecular formula C13H20NNaO2S and a molecular weight of 277.36 g/mol. Its IUPAC name is sodium;hydride;(2S)-2-[N-(4-sulfanylbutyl)anilino]propanoic acid.

Molecular Properties

Compound Namesodium;hydride;(2S)-2-[N-(4-sulfanylbutyl)anilino]propanoic acid
PubChem CID173287382
Molecular FormulaC13H20NNaO2S
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Namesodium;hydride;(2S)-2-[N-(4-sulfanylbutyl)anilino]propanoic acid
SMILESC[C@@H](C(=O)O)N(CCCCS)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C13H19NO2S.Na.H/c1-11(13(15)16)14(9-5-6-10-17)12-7-3-2-4-8-12;;/h2-4,7-8,11,17H,5-6,9-10H2,1H3,(H,15,16);;/q;+1;-1/t11-;;/m0../s1
InChIKeyYGZKAGANZVAWRG-IDMXKUIJSA-N
XLogP-0.21
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[4-(2-carboxyethyl)-N-(4-sulfanylbutyl)anilino]propanoic acid
CID 57088453
2-[N-(carboxymethyl)anilino]propanoic acid
CID 66721985
2-(N-butylanilino)-3-sulfanylpropanoic acid
CID 57203359
(2S)-2-(N-octylanilino)propanamide
CID 138373855
2-(2,6-dimethyl-N-pentylanilino)propanoic acid
CID 70524742
(2R)-2-(4-ethyl-N-propylanilino)propanoic acid
CID 125045091
2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid
CID 82317163
(2R)-2-(4-methoxy-N-propylanilino)propanoic acid
CID 125045208
(2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid
CID 100517847
(2S)-2-(N-acetylanilino)propanoic acid
CID 821173
(2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid
CID 172529241
2-[N-propyl-3-(trifluoromethyl)anilino]propanoic acid
CID 133150394

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(2S)-2-[N-(4-sulfanylbutyl)anilino]propanoic acid?
The IUPAC name of sodium;hydride;(2S)-2-[N-(4-sulfanylbutyl)anilino]propanoic acid (CID 173287382) is sodium;hydride;(2S)-2-[N-(4-sulfanylbutyl)anilino]propanoic acid.
What is the SMILES notation for sodium;hydride;(2S)-2-[N-(4-sulfanylbutyl)anilino]propanoic acid?
The canonical SMILES for sodium;hydride;(2S)-2-[N-(4-sulfanylbutyl)anilino]propanoic acid is C[C@@H](C(=O)O)N(CCCCS)c1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;(2S)-2-[N-(4-sulfanylbutyl)anilino]propanoic acid?
The InChIKey is YGZKAGANZVAWRG-IDMXKUIJSA-N. The full InChI is InChI=1S/C13H19NO2S.Na.H/c1-11(13(15)16)14(9-5-6-10-17)12-7-3-2-4-8-12;;/h2-4,7-8,11,17H,5-6,9-10H2,1H3,(H,15,16);;/q;+1;-1/t11-;;/m0../s1.
What are the key properties of sodium;hydride;(2S)-2-[N-(4-sulfanylbutyl)anilino]propanoic acid?
sodium;hydride;(2S)-2-[N-(4-sulfanylbutyl)anilino]propanoic acid has a molecular weight of 277.36 g/mol, XLogP of -0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(2S)-2-[N-(4-sulfanylbutyl)anilino]propanoic acid is sourced from PubChem (CID 173287382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).