(2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid

C22H42N2O4 — CID 89136791

IUPAC(2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NC)C(=O)O
InChIInChI=1S/C22H42N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(26)24-19(22(27)28)17-18-20(25)23-2/h19H,3-18H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)/t19-/m0/s1
InChIKeyGINZBOIFTJKTDN-IBGZPJMESA-N
MW398.59 g/mol
LogP4.56
Rot. Bonds19

About (2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid

(2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid (PubChem CID 89136791) has the molecular formula C22H42N2O4 and a molecular weight of 398.59 g/mol. Its IUPAC name is (2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid
PubChem CID89136791
Molecular FormulaC22H42N2O4
Molecular Weight398.59 g/mol
Exact Mass398.31
IUPAC Name(2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NC)C(=O)O
InChIInChI=1S/C22H42N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(26)24-19(22(27)28)17-18-20(25)23-2/h19H,3-18H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)/t19-/m0/s1
InChIKeyGINZBOIFTJKTDN-IBGZPJMESA-N
XLogP4.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.56
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

5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(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
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 90455527
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid (CID 89136791) is (2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NC)C(=O)O.
What is the InChIKey of (2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid?
The InChIKey is GINZBOIFTJKTDN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H42N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(26)24-19(22(27)28)17-18-20(25)23-2/h19H,3-18H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)/t19-/m0/s1.
What are the key properties of (2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid?
(2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid has a molecular weight of 398.59 g/mol, XLogP of 4.56, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 89136791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).