(2S)-5-(dihexadecylamino)-2-(dodecanoylamino)-5-oxopentanoic acid

C49H96N2O4 — CID 175032297

IUPAC(2S)-5-(dihexadecylamino)-2-(dodecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)CC[C@H](NC(=O)CCCCCCCCCCC)C(=O)O
InChIInChI=1S/C49H96N2O4/c1-4-7-10-13-16-19-21-23-25-27-30-33-36-39-44-51(45-40-37-34-31-28-26-24-22-20-17-14-11-8-5-2)48(53)43-42-46(49(54)55)50-47(52)41-38-35-32-29-18-15-12-9-6-3/h46H,4-45H2,1-3H3,(H,50,52)(H,54,55)/t46-/m0/s1
InChIKeyXKCVMWMGVSXEEP-DXQCBLCSSA-N
MW777.32 g/mol
LogP15.05
Rot. Bonds45

About (2S)-5-(dihexadecylamino)-2-(dodecanoylamino)-5-oxopentanoic acid

(2S)-5-(dihexadecylamino)-2-(dodecanoylamino)-5-oxopentanoic acid (PubChem CID 175032297) has the molecular formula C49H96N2O4 and a molecular weight of 777.32 g/mol. Its IUPAC name is (2S)-5-(dihexadecylamino)-2-(dodecanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-(dihexadecylamino)-2-(dodecanoylamino)-5-oxopentanoic acid
PubChem CID175032297
Molecular FormulaC49H96N2O4
Molecular Weight777.32 g/mol
Exact Mass776.74
IUPAC Name(2S)-5-(dihexadecylamino)-2-(dodecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)CC[C@H](NC(=O)CCCCCCCCCCC)C(=O)O
InChIInChI=1S/C49H96N2O4/c1-4-7-10-13-16-19-21-23-25-27-30-33-36-39-44-51(45-40-37-34-31-28-26-24-22-20-17-14-11-8-5-2)48(53)43-42-46(49(54)55)50-47(52)41-38-35-32-29-18-15-12-9-6-3/h46H,4-45H2,1-3H3,(H,50,52)(H,54,55)/t46-/m0/s1
InChIKeyXKCVMWMGVSXEEP-DXQCBLCSSA-N
XLogP15.05
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds45
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.32
LogP ≤ 515.05
H-Bond Donors ≤ 52
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
(4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
CID 22868498
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(dihexadecylamino)-2-(dodecanoylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-(dihexadecylamino)-2-(dodecanoylamino)-5-oxopentanoic acid (CID 175032297) is (2S)-5-(dihexadecylamino)-2-(dodecanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-(dihexadecylamino)-2-(dodecanoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-(dihexadecylamino)-2-(dodecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)CC[C@H](NC(=O)CCCCCCCCCCC)C(=O)O.
What is the InChIKey of (2S)-5-(dihexadecylamino)-2-(dodecanoylamino)-5-oxopentanoic acid?
The InChIKey is XKCVMWMGVSXEEP-DXQCBLCSSA-N. The full InChI is InChI=1S/C49H96N2O4/c1-4-7-10-13-16-19-21-23-25-27-30-33-36-39-44-51(45-40-37-34-31-28-26-24-22-20-17-14-11-8-5-2)48(53)43-42-46(49(54)55)50-47(52)41-38-35-32-29-18-15-12-9-6-3/h46H,4-45H2,1-3H3,(H,50,52)(H,54,55)/t46-/m0/s1.
What are the key properties of (2S)-5-(dihexadecylamino)-2-(dodecanoylamino)-5-oxopentanoic acid?
(2S)-5-(dihexadecylamino)-2-(dodecanoylamino)-5-oxopentanoic acid has a molecular weight of 777.32 g/mol, XLogP of 15.05, 45 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(dihexadecylamino)-2-(dodecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 175032297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).