sodium N-[(1S)-1-carboxy-3-methylbutyl]undecanimidate

C17H32NNaO3 — CID 101117024

IUPACsodium N-[(1S)-1-carboxy-3-methylbutyl]undecanimidate
SMILESCCCCCCCCCC/C([O-])=N/[C@@H](CC(C)C)C(=O)O.[Na+]
InChIInChI=1S/C17H33NO3.Na/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3;/h14-15H,4-13H2,1-3H3,(H,18,19)(H,20,21);/q;+1/p-1/t15-;/m0./s1
InChIKeyKNXGZEGBMYUNNJ-RSAXXLAASA-M
MW321.44 g/mol
LogP0.78
Rot. Bonds13

About sodium N-[(1S)-1-carboxy-3-methylbutyl]undecanimidate

sodium N-[(1S)-1-carboxy-3-methylbutyl]undecanimidate (PubChem CID 101117024) has the molecular formula C17H32NNaO3 and a molecular weight of 321.44 g/mol. Its IUPAC name is sodium N-[(1S)-1-carboxy-3-methylbutyl]undecanimidate.

Molecular Properties

Compound Namesodium N-[(1S)-1-carboxy-3-methylbutyl]undecanimidate
PubChem CID101117024
Molecular FormulaC17H32NNaO3
Molecular Weight321.44 g/mol
Exact Mass321.23
IUPAC Namesodium N-[(1S)-1-carboxy-3-methylbutyl]undecanimidate
SMILESCCCCCCCCCC/C([O-])=N/[C@@H](CC(C)C)C(=O)O.[Na+]
InChIInChI=1S/C17H33NO3.Na/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3;/h14-15H,4-13H2,1-3H3,(H,18,19)(H,20,21);/q;+1/p-1/t15-;/m0./s1
InChIKeyKNXGZEGBMYUNNJ-RSAXXLAASA-M
XLogP0.78
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-methyl-2-(undecylideneamino)pentanoic acid
CID 87991654
N-[(1S)-1-carboxyethyl]octadecanimidate
CID 101065535
disodium;(2S)-4-methyl-2-(1-oxidododecylideneamino)pentanoate
CID 89052369
sodium N-[(1S)-1-carboxy-2-methylpropyl]dodecanimidate
CID 101668457
sodium N-[(1S)-1-carboxy-3-methylbutyl]dodecanimidate
CID 102065034
(2S,3S)-3-methyl-2-(octylideneamino)pentanoic acid
CID 141005380
sodium;hydride;(2S)-4-methyl-2-(undecylideneamino)pentanoic acid
CID 173211622
sodium;hydride;(2S)-3-methyl-2-(undecylideneamino)butanoic acid
CID 173211739
C17H32NNaO3
CID 175687845
sodium N-[(1S)-1-carboxy-2-methylpropyl]undecanimidate
CID 100950070
sodium N-[(1S)-1-carboxybutyl]undecanimidate
CID 101028897
sodium N-[(1S)-1-carboxyethyl]hexadecanimidate
CID 101573961

Frequently Asked Questions

What is the IUPAC name of sodium N-[(1S)-1-carboxy-3-methylbutyl]undecanimidate?
The IUPAC name of sodium N-[(1S)-1-carboxy-3-methylbutyl]undecanimidate (CID 101117024) is sodium N-[(1S)-1-carboxy-3-methylbutyl]undecanimidate.
What is the SMILES notation for sodium N-[(1S)-1-carboxy-3-methylbutyl]undecanimidate?
The canonical SMILES for sodium N-[(1S)-1-carboxy-3-methylbutyl]undecanimidate is CCCCCCCCCC/C([O-])=N/[C@@H](CC(C)C)C(=O)O.[Na+].
What is the InChIKey of sodium N-[(1S)-1-carboxy-3-methylbutyl]undecanimidate?
The InChIKey is KNXGZEGBMYUNNJ-RSAXXLAASA-M. The full InChI is InChI=1S/C17H33NO3.Na/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3;/h14-15H,4-13H2,1-3H3,(H,18,19)(H,20,21);/q;+1/p-1/t15-;/m0./s1.
What are the key properties of sodium N-[(1S)-1-carboxy-3-methylbutyl]undecanimidate?
sodium N-[(1S)-1-carboxy-3-methylbutyl]undecanimidate has a molecular weight of 321.44 g/mol, XLogP of 0.78, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(1S)-1-carboxy-3-methylbutyl]undecanimidate is sourced from PubChem (CID 101117024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).