sodium;hydride;undec-10-enyl (2S)-2-amino-3-methylbutanoate

C16H32NNaO2 — CID 173314376

IUPACsodium;hydride;undec-10-enyl (2S)-2-amino-3-methylbutanoate
SMILESC=CCCCCCCCCCOC(=O)[C@@H](N)C(C)C.[H-].[Na+]
InChIInChI=1S/C16H31NO2.Na.H/c1-4-5-6-7-8-9-10-11-12-13-19-16(18)15(17)14(2)3;;/h4,14-15H,1,5-13,17H2,2-3H3;;/q;+1;-1/t15-;;/m0../s1
InChIKeyNJILNOGXSDPLIN-CKUXDGONSA-N
MW293.43 g/mol
LogP0.94
Rot. Bonds12

About sodium;hydride;undec-10-enyl (2S)-2-amino-3-methylbutanoate

sodium;hydride;undec-10-enyl (2S)-2-amino-3-methylbutanoate (PubChem CID 173314376) has the molecular formula C16H32NNaO2 and a molecular weight of 293.43 g/mol. Its IUPAC name is sodium;hydride;undec-10-enyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Namesodium;hydride;undec-10-enyl (2S)-2-amino-3-methylbutanoate
PubChem CID173314376
Molecular FormulaC16H32NNaO2
Molecular Weight293.43 g/mol
Exact Mass293.23
IUPAC Namesodium;hydride;undec-10-enyl (2S)-2-amino-3-methylbutanoate
SMILESC=CCCCCCCCCCOC(=O)[C@@H](N)C(C)C.[H-].[Na+]
InChIInChI=1S/C16H31NO2.Na.H/c1-4-5-6-7-8-9-10-11-12-13-19-16(18)15(17)14(2)3;;/h4,14-15H,1,5-13,17H2,2-3H3;;/q;+1;-1/t15-;;/m0../s1
InChIKeyNJILNOGXSDPLIN-CKUXDGONSA-N
XLogP0.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

oct-7-enyl 2-methylpropanoate
CID 87633860
5-hydroxypentyl (2R)-2-amino-3-methylbutanoate
CID 87078511
dodecyl 2-amino-3-methylbutanoate
CID 6453804
hex-5-enyl 2-methyl-3-oxobutanoate
CID 102590101
pentadec-14-enyl acetate
CID 87443745
nonadec-18-enyl acetate
CID 87443633
pentyl (2S)-2-amino-3-methylbutanoate
CID 61302518
hex-5-enyl acetate
CID 537536
bis(dec-9-enyl) (Z)-but-2-enedioate
CID 86753272
3-amino-2-methylnon-8-en-4-one
CID 116549029
(4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid
CID 162863126
undec-10-enyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
CID 20837026

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;undec-10-enyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of sodium;hydride;undec-10-enyl (2S)-2-amino-3-methylbutanoate (CID 173314376) is sodium;hydride;undec-10-enyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for sodium;hydride;undec-10-enyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for sodium;hydride;undec-10-enyl (2S)-2-amino-3-methylbutanoate is C=CCCCCCCCCCOC(=O)[C@@H](N)C(C)C.[H-].[Na+].
What is the InChIKey of sodium;hydride;undec-10-enyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is NJILNOGXSDPLIN-CKUXDGONSA-N. The full InChI is InChI=1S/C16H31NO2.Na.H/c1-4-5-6-7-8-9-10-11-12-13-19-16(18)15(17)14(2)3;;/h4,14-15H,1,5-13,17H2,2-3H3;;/q;+1;-1/t15-;;/m0../s1.
What are the key properties of sodium;hydride;undec-10-enyl (2S)-2-amino-3-methylbutanoate?
sodium;hydride;undec-10-enyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 293.43 g/mol, XLogP of 0.94, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;undec-10-enyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 173314376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).