(2S)-2-(2-decyltetracosanoylamino)pentanedioic acid

C39H75NO5 — CID 54766515

IUPAC(2S)-2-(2-decyltetracosanoylamino)pentanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C39H75NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-35(31-29-27-25-12-10-8-6-4-2)38(43)40-36(39(44)45)33-34-37(41)42/h35-36H,3-34H2,1-2H3,(H,40,43)(H,41,42)(H,44,45)/t35?,36-/m0/s1
InChIKeyAGSNEXLFCFQIPN-UHBYFKDRSA-N
MW638.03 g/mol
LogP11.78
Rot. Bonds36

About (2S)-2-(2-decyltetracosanoylamino)pentanedioic acid

(2S)-2-(2-decyltetracosanoylamino)pentanedioic acid (PubChem CID 54766515) has the molecular formula C39H75NO5 and a molecular weight of 638.03 g/mol. Its IUPAC name is (2S)-2-(2-decyltetracosanoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(2-decyltetracosanoylamino)pentanedioic acid
PubChem CID54766515
Molecular FormulaC39H75NO5
Molecular Weight638.03 g/mol
Exact Mass637.56
IUPAC Name(2S)-2-(2-decyltetracosanoylamino)pentanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C39H75NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-35(31-29-27-25-12-10-8-6-4-2)38(43)40-36(39(44)45)33-34-37(41)42/h35-36H,3-34H2,1-2H3,(H,40,43)(H,41,42)(H,44,45)/t35?,36-/m0/s1
InChIKeyAGSNEXLFCFQIPN-UHBYFKDRSA-N
XLogP11.78
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.03
LogP ≤ 511.78
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

(2S)-2-(2-methylheptanoylamino)pentanedioic acid
CID 90258188
3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid
CID 163744239
(2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid
CID 87898697
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid
CID 175883903
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-decyltetracosanoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(2-decyltetracosanoylamino)pentanedioic acid (CID 54766515) is (2S)-2-(2-decyltetracosanoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(2-decyltetracosanoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(2-decyltetracosanoylamino)pentanedioic acid is CCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(2-decyltetracosanoylamino)pentanedioic acid?
The InChIKey is AGSNEXLFCFQIPN-UHBYFKDRSA-N. The full InChI is InChI=1S/C39H75NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-35(31-29-27-25-12-10-8-6-4-2)38(43)40-36(39(44)45)33-34-37(41)42/h35-36H,3-34H2,1-2H3,(H,40,43)(H,41,42)(H,44,45)/t35?,36-/m0/s1.
What are the key properties of (2S)-2-(2-decyltetracosanoylamino)pentanedioic acid?
(2S)-2-(2-decyltetracosanoylamino)pentanedioic acid has a molecular weight of 638.03 g/mol, XLogP of 11.78, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-decyltetracosanoylamino)pentanedioic acid is sourced from PubChem (CID 54766515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).