sodium N-[(1S)-1-carboxy-2-methylpropyl]undecanimidate

C16H30NNaO3 — CID 100950070

IUPACsodium N-[(1S)-1-carboxy-2-methylpropyl]undecanimidate
SMILESCCCCCCCCCC/C([O-])=N/[C@H](C(=O)O)C(C)C.[Na+]
InChIInChI=1S/C16H31NO3.Na/c1-4-5-6-7-8-9-10-11-12-14(18)17-15(13(2)3)16(19)20;/h13,15H,4-12H2,1-3H3,(H,17,18)(H,19,20);/q;+1/p-1/t15-;/m0./s1
InChIKeyCWCPGNUBXDFAJV-RSAXXLAASA-M
MW307.41 g/mol
LogP0.39
Rot. Bonds12

About sodium N-[(1S)-1-carboxy-2-methylpropyl]undecanimidate

sodium N-[(1S)-1-carboxy-2-methylpropyl]undecanimidate (PubChem CID 100950070) has the molecular formula C16H30NNaO3 and a molecular weight of 307.41 g/mol. Its IUPAC name is sodium N-[(1S)-1-carboxy-2-methylpropyl]undecanimidate.

Molecular Properties

Compound Namesodium N-[(1S)-1-carboxy-2-methylpropyl]undecanimidate
PubChem CID100950070
Molecular FormulaC16H30NNaO3
Molecular Weight307.41 g/mol
Exact Mass307.21
IUPAC Namesodium N-[(1S)-1-carboxy-2-methylpropyl]undecanimidate
SMILESCCCCCCCCCC/C([O-])=N/[C@H](C(=O)O)C(C)C.[Na+]
InChIInChI=1S/C16H31NO3.Na/c1-4-5-6-7-8-9-10-11-12-14(18)17-15(13(2)3)16(19)20;/h13,15H,4-12H2,1-3H3,(H,17,18)(H,19,20);/q;+1/p-1/t15-;/m0./s1
InChIKeyCWCPGNUBXDFAJV-RSAXXLAASA-M
XLogP0.39
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 50.39
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

N-[(1S)-1-carboxyethyl]octadecanimidate
CID 101065535
(2S)-3-methyl-2-(undecylideneamino)butanoic acid
CID 87991050
disodium;(2S)-4-methyl-2-(1-oxidododecylideneamino)pentanoate
CID 89052369
sodium N-[(1S)-1-carboxyethyl]dodecanimidate
CID 101020330
sodium N-[(1S)-1-carboxy-2-methylpropyl]dodecanimidate
CID 101668457
sodium N-[(1S)-1-carboxy-3-methylbutyl]dodecanimidate
CID 102065034
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-carboxybutyl]undecanimidate
CID 101028897
sodium N-[(1S)-1-carboxy-3-methylbutyl]undecanimidate
CID 101117024
sodium N-[(1S)-1-carboxyethyl]undecanimidate
CID 101117034

Frequently Asked Questions

What is the IUPAC name of sodium N-[(1S)-1-carboxy-2-methylpropyl]undecanimidate?
The IUPAC name of sodium N-[(1S)-1-carboxy-2-methylpropyl]undecanimidate (CID 100950070) is sodium N-[(1S)-1-carboxy-2-methylpropyl]undecanimidate.
What is the SMILES notation for sodium N-[(1S)-1-carboxy-2-methylpropyl]undecanimidate?
The canonical SMILES for sodium N-[(1S)-1-carboxy-2-methylpropyl]undecanimidate is CCCCCCCCCC/C([O-])=N/[C@H](C(=O)O)C(C)C.[Na+].
What is the InChIKey of sodium N-[(1S)-1-carboxy-2-methylpropyl]undecanimidate?
The InChIKey is CWCPGNUBXDFAJV-RSAXXLAASA-M. The full InChI is InChI=1S/C16H31NO3.Na/c1-4-5-6-7-8-9-10-11-12-14(18)17-15(13(2)3)16(19)20;/h13,15H,4-12H2,1-3H3,(H,17,18)(H,19,20);/q;+1/p-1/t15-;/m0./s1.
What are the key properties of sodium N-[(1S)-1-carboxy-2-methylpropyl]undecanimidate?
sodium N-[(1S)-1-carboxy-2-methylpropyl]undecanimidate has a molecular weight of 307.41 g/mol, XLogP of 0.39, 12 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-2-methylpropyl]undecanimidate is sourced from PubChem (CID 100950070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).