(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid

C23H46N2O3 — CID 171116907

IUPAC(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
SMILESCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C23H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22(26)25-21(23(27)28)18-16-17-20-24/h21H,2-20,24H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1
InChIKeyNPBSXPIYSCMTDB-NRFANRHFSA-N
MW398.63 g/mol
LogP5.56
Rot. Bonds21

About (2S)-6-amino-2-(heptadecanoylamino)hexanoic acid

(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid (PubChem CID 171116907) has the molecular formula C23H46N2O3 and a molecular weight of 398.63 g/mol. Its IUPAC name is (2S)-6-amino-2-(heptadecanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
PubChem CID171116907
Molecular FormulaC23H46N2O3
Molecular Weight398.63 g/mol
Exact Mass398.35
IUPAC Name(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
SMILESCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C23H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22(26)25-21(23(27)28)18-16-17-20-24/h21H,2-20,24H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1
InChIKeyNPBSXPIYSCMTDB-NRFANRHFSA-N
XLogP5.56
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
6-amino-2-(hexanoylamino)hexanoic acid;dodecanamide
CID 174328411
(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 53323362
(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid
CID 87767836
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-[5-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]pentanoylamino]hexanoic acid
CID 24967835
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-(octadecanoylamino)-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175795913
(2S)-2-(5-aminopentanoylamino)pentanoic acid
CID 103869799

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(heptadecanoylamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(heptadecanoylamino)hexanoic acid (CID 171116907) is (2S)-6-amino-2-(heptadecanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(heptadecanoylamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(heptadecanoylamino)hexanoic acid is CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(heptadecanoylamino)hexanoic acid?
The InChIKey is NPBSXPIYSCMTDB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22(26)25-21(23(27)28)18-16-17-20-24/h21H,2-20,24H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1.
What are the key properties of (2S)-6-amino-2-(heptadecanoylamino)hexanoic acid?
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid has a molecular weight of 398.63 g/mol, XLogP of 5.56, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(heptadecanoylamino)hexanoic acid is sourced from PubChem (CID 171116907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).