(2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid

C23H46N2O3 — CID 54197228

IUPAC(2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCCN[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C23H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21(23(27)28)18-19-22(24)26/h21,25H,2-20H2,1H3,(H2,24,26)(H,27,28)/t21-/m0/s1
InChIKeyPMRNBMVOTQCTGE-NRFANRHFSA-N
MW398.63 g/mol
LogP5.56
Rot. Bonds22

About (2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid

(2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid (PubChem CID 54197228) has the molecular formula C23H46N2O3 and a molecular weight of 398.63 g/mol. Its IUPAC name is (2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid
PubChem CID54197228
Molecular FormulaC23H46N2O3
Molecular Weight398.63 g/mol
Exact Mass398.35
IUPAC Name(2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCCN[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C23H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21(23(27)28)18-19-22(24)26/h21,25H,2-20H2,1H3,(H2,24,26)(H,27,28)/t21-/m0/s1
InChIKeyPMRNBMVOTQCTGE-NRFANRHFSA-N
XLogP5.56
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
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

(2S)-5-amino-2-(dodecylamino)-5-oxopentanoic acid;hydrochloride
CID 174954933
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
5-amino-2-(15-aminopentadecylamino)-5-oxopentanoic acid
CID 174209954
2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
potassium;hydride;(2R)-2-(tetradecylamino)pentanedioic acid
CID 174683925
(2S)-5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid
CID 21134302
(2S)-5-amino-2-(4-aminobutylamino)-5-oxopentanoic acid
CID 6453601
5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine
CID 174410111
(2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid
CID 107830921

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid (CID 54197228) is (2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCCCCN[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid?
The InChIKey is PMRNBMVOTQCTGE-NRFANRHFSA-N. The full InChI is InChI=1S/C23H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21(23(27)28)18-19-22(24)26/h21,25H,2-20H2,1H3,(H2,24,26)(H,27,28)/t21-/m0/s1.
What are the key properties of (2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid?
(2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid has a molecular weight of 398.63 g/mol, XLogP of 5.56, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid is sourced from PubChem (CID 54197228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).