sodium;(2S)-2-amino-4-(2-oxotridecylsulfanyl)butanoic acid;hydride

C17H34NNaO3S — CID 175074984

IUPACsodium;(2S)-2-amino-4-(2-oxotridecylsulfanyl)butanoic acid;hydride
SMILESCCCCCCCCCCCC(=O)CSCC[C@H](N)C(=O)O.[H-].[Na+]
InChIInChI=1S/C17H33NO3S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-15(19)14-22-13-12-16(18)17(20)21;;/h16H,2-14,18H2,1H3,(H,20,21);;/q;+1;-1/t16-;;/m0../s1
InChIKeyKQOFQVLEHCCBMZ-SQKCAUCHSA-N
MW355.52 g/mol
LogP1.13
Rot. Bonds16

About sodium;(2S)-2-amino-4-(2-oxotridecylsulfanyl)butanoic acid;hydride

sodium;(2S)-2-amino-4-(2-oxotridecylsulfanyl)butanoic acid;hydride (PubChem CID 175074984) has the molecular formula C17H34NNaO3S and a molecular weight of 355.52 g/mol. Its IUPAC name is sodium;(2S)-2-amino-4-(2-oxotridecylsulfanyl)butanoic acid;hydride.

Molecular Properties

Compound Namesodium;(2S)-2-amino-4-(2-oxotridecylsulfanyl)butanoic acid;hydride
PubChem CID175074984
Molecular FormulaC17H34NNaO3S
Molecular Weight355.52 g/mol
Exact Mass355.22
IUPAC Namesodium;(2S)-2-amino-4-(2-oxotridecylsulfanyl)butanoic acid;hydride
SMILESCCCCCCCCCCCC(=O)CSCC[C@H](N)C(=O)O.[H-].[Na+]
InChIInChI=1S/C17H33NO3S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-15(19)14-22-13-12-16(18)17(20)21;;/h16H,2-14,18H2,1H3,(H,20,21);;/q;+1;-1/t16-;;/m0../s1
InChIKeyKQOFQVLEHCCBMZ-SQKCAUCHSA-N
XLogP1.13
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;(2S)-2-aminotridecanoic acid;hydride
CID 174527444
(2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid
CID 88596572
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
2-amino-4-[2-(butylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 61485880
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminopentacosanoic acid
CID 158815459
(2S)-2-aminododecanoic acid
CID 10560640
(2S)-2,5-diamino-6-oxohenicosanoic acid
CID 22792812
(2S)-2-amino-5,6-dioxohenicosanoic acid
CID 175716669
2-aminopentanedioic acid;dodecanoic acid
CID 175003829
(2S)-2-amino-5-oxo-5-(2-oxoheptadecoxy)pentanoic acid
CID 174972982
sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride
CID 175545509

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-amino-4-(2-oxotridecylsulfanyl)butanoic acid;hydride?
The IUPAC name of sodium;(2S)-2-amino-4-(2-oxotridecylsulfanyl)butanoic acid;hydride (CID 175074984) is sodium;(2S)-2-amino-4-(2-oxotridecylsulfanyl)butanoic acid;hydride.
What is the SMILES notation for sodium;(2S)-2-amino-4-(2-oxotridecylsulfanyl)butanoic acid;hydride?
The canonical SMILES for sodium;(2S)-2-amino-4-(2-oxotridecylsulfanyl)butanoic acid;hydride is CCCCCCCCCCCC(=O)CSCC[C@H](N)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;(2S)-2-amino-4-(2-oxotridecylsulfanyl)butanoic acid;hydride?
The InChIKey is KQOFQVLEHCCBMZ-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H33NO3S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-15(19)14-22-13-12-16(18)17(20)21;;/h16H,2-14,18H2,1H3,(H,20,21);;/q;+1;-1/t16-;;/m0../s1.
What are the key properties of sodium;(2S)-2-amino-4-(2-oxotridecylsulfanyl)butanoic acid;hydride?
sodium;(2S)-2-amino-4-(2-oxotridecylsulfanyl)butanoic acid;hydride has a molecular weight of 355.52 g/mol, XLogP of 1.13, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-amino-4-(2-oxotridecylsulfanyl)butanoic acid;hydride is sourced from PubChem (CID 175074984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).