sodium N-[(5S)-5-carboxy-5-(hexanoylamino)pentyl]hexanimidate

C18H33N2NaO4 — CID 102408292

IUPACsodium N-[(5S)-5-carboxy-5-(hexanoylamino)pentyl]hexanimidate
SMILESCCCCCC(=O)N[C@@H](CCCC/N=C(\[O-])CCCCC)C(=O)O.[Na+]
InChIInChI=1S/C18H34N2O4.Na/c1-3-5-7-12-16(21)19-14-10-9-11-15(18(23)24)20-17(22)13-8-6-4-2;/h15H,3-14H2,1-2H3,(H,19,21)(H,20,22)(H,23,24);/q;+1/p-1/t15-;/m0./s1
InChIKeyAFQJXACOWIKSBX-RSAXXLAASA-M
MW364.46 g/mol
LogP-0.35
Rot. Bonds15

About sodium N-[(5S)-5-carboxy-5-(hexanoylamino)pentyl]hexanimidate

sodium N-[(5S)-5-carboxy-5-(hexanoylamino)pentyl]hexanimidate (PubChem CID 102408292) has the molecular formula C18H33N2NaO4 and a molecular weight of 364.46 g/mol. Its IUPAC name is sodium N-[(5S)-5-carboxy-5-(hexanoylamino)pentyl]hexanimidate.

Molecular Properties

Compound Namesodium N-[(5S)-5-carboxy-5-(hexanoylamino)pentyl]hexanimidate
PubChem CID102408292
Molecular FormulaC18H33N2NaO4
Molecular Weight364.46 g/mol
Exact Mass364.23
IUPAC Namesodium N-[(5S)-5-carboxy-5-(hexanoylamino)pentyl]hexanimidate
SMILESCCCCCC(=O)N[C@@H](CCCC/N=C(\[O-])CCCCC)C(=O)O.[Na+]
InChIInChI=1S/C18H34N2O4.Na/c1-3-5-7-12-16(21)19-14-10-9-11-15(18(23)24)20-17(22)13-8-6-4-2;/h15H,3-14H2,1-2H3,(H,19,21)(H,20,22)(H,23,24);/q;+1/p-1/t15-;/m0./s1
InChIKeyAFQJXACOWIKSBX-RSAXXLAASA-M
XLogP-0.35
TPSA101.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid
CID 169290786
potassium N-[5-carboxy-5-(3,5,5-trimethylhexanoylamino)pentyl]dodecanimidate
CID 101355855
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
2-(4-hydroxybutanoylamino)heptanoic acid
CID 170404241
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
N-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide
CID 127263390
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 15953757
(2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid
CID 171116627
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
2-(7-methyloctanoylamino)hexanoic acid
CID 118160586

Frequently Asked Questions

What is the IUPAC name of sodium N-[(5S)-5-carboxy-5-(hexanoylamino)pentyl]hexanimidate?
The IUPAC name of sodium N-[(5S)-5-carboxy-5-(hexanoylamino)pentyl]hexanimidate (CID 102408292) is sodium N-[(5S)-5-carboxy-5-(hexanoylamino)pentyl]hexanimidate.
What is the SMILES notation for sodium N-[(5S)-5-carboxy-5-(hexanoylamino)pentyl]hexanimidate?
The canonical SMILES for sodium N-[(5S)-5-carboxy-5-(hexanoylamino)pentyl]hexanimidate is CCCCCC(=O)N[C@@H](CCCC/N=C(\[O-])CCCCC)C(=O)O.[Na+].
What is the InChIKey of sodium N-[(5S)-5-carboxy-5-(hexanoylamino)pentyl]hexanimidate?
The InChIKey is AFQJXACOWIKSBX-RSAXXLAASA-M. The full InChI is InChI=1S/C18H34N2O4.Na/c1-3-5-7-12-16(21)19-14-10-9-11-15(18(23)24)20-17(22)13-8-6-4-2;/h15H,3-14H2,1-2H3,(H,19,21)(H,20,22)(H,23,24);/q;+1/p-1/t15-;/m0./s1.
What are the key properties of sodium N-[(5S)-5-carboxy-5-(hexanoylamino)pentyl]hexanimidate?
sodium N-[(5S)-5-carboxy-5-(hexanoylamino)pentyl]hexanimidate has a molecular weight of 364.46 g/mol, XLogP of -0.35, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(5S)-5-carboxy-5-(hexanoylamino)pentyl]hexanimidate is sourced from PubChem (CID 102408292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).