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

C18H34NNaO3 — CID 102065034

IUPACsodium N-[(1S)-1-carboxy-3-methylbutyl]dodecanimidate
SMILESCCCCCCCCCCC/C([O-])=N/[C@@H](CC(C)C)C(=O)O.[Na+]
InChIInChI=1S/C18H35NO3.Na/c1-4-5-6-7-8-9-10-11-12-13-17(20)19-16(18(21)22)14-15(2)3;/h15-16H,4-14H2,1-3H3,(H,19,20)(H,21,22);/q;+1/p-1/t16-;/m0./s1
InChIKeyLAMYKNHGJLCVMT-NTISSMGPSA-M
MW335.46 g/mol
LogP1.17
Rot. Bonds14

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

sodium N-[(1S)-1-carboxy-3-methylbutyl]dodecanimidate (PubChem CID 102065034) has the molecular formula C18H34NNaO3 and a molecular weight of 335.46 g/mol. Its IUPAC name is sodium N-[(1S)-1-carboxy-3-methylbutyl]dodecanimidate.

Molecular Properties

Compound Namesodium N-[(1S)-1-carboxy-3-methylbutyl]dodecanimidate
PubChem CID102065034
Molecular FormulaC18H34NNaO3
Molecular Weight335.46 g/mol
Exact Mass335.24
IUPAC Namesodium N-[(1S)-1-carboxy-3-methylbutyl]dodecanimidate
SMILESCCCCCCCCCCC/C([O-])=N/[C@@H](CC(C)C)C(=O)O.[Na+]
InChIInChI=1S/C18H35NO3.Na/c1-4-5-6-7-8-9-10-11-12-13-17(20)19-16(18(21)22)14-15(2)3;/h15-16H,4-14H2,1-3H3,(H,19,20)(H,21,22);/q;+1/p-1/t16-;/m0./s1
InChIKeyLAMYKNHGJLCVMT-NTISSMGPSA-M
XLogP1.17
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 51.17
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
(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-carboxy-3-methylbutyl]undecanimidate
CID 101117024
sodium N-[(1S)-1-carboxyethyl]hexadecanimidate
CID 101573961

Frequently Asked Questions

What is the IUPAC name of sodium N-[(1S)-1-carboxy-3-methylbutyl]dodecanimidate?
The IUPAC name of sodium N-[(1S)-1-carboxy-3-methylbutyl]dodecanimidate (CID 102065034) is sodium N-[(1S)-1-carboxy-3-methylbutyl]dodecanimidate.
What is the SMILES notation for sodium N-[(1S)-1-carboxy-3-methylbutyl]dodecanimidate?
The canonical SMILES for sodium N-[(1S)-1-carboxy-3-methylbutyl]dodecanimidate is CCCCCCCCCCC/C([O-])=N/[C@@H](CC(C)C)C(=O)O.[Na+].
What is the InChIKey of sodium N-[(1S)-1-carboxy-3-methylbutyl]dodecanimidate?
The InChIKey is LAMYKNHGJLCVMT-NTISSMGPSA-M. The full InChI is InChI=1S/C18H35NO3.Na/c1-4-5-6-7-8-9-10-11-12-13-17(20)19-16(18(21)22)14-15(2)3;/h15-16H,4-14H2,1-3H3,(H,19,20)(H,21,22);/q;+1/p-1/t16-;/m0./s1.
What are the key properties of sodium N-[(1S)-1-carboxy-3-methylbutyl]dodecanimidate?
sodium N-[(1S)-1-carboxy-3-methylbutyl]dodecanimidate has a molecular weight of 335.46 g/mol, XLogP of 1.17, 14 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]dodecanimidate is sourced from PubChem (CID 102065034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).