(4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid

C41H79NO5 — CID 141331850

IUPAC(4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)OCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C41H79NO5/c1-4-5-6-7-8-9-10-14-18-21-24-27-30-33-39(43)42-38(34-35-40(44)45)41(46)47-36-31-28-25-22-19-16-13-11-12-15-17-20-23-26-29-32-37(2)3/h37-38H,4-36H2,1-3H3,(H,42,43)(H,44,45)/t38-/m0/s1
InChIKeyQJJAGHRIVZKZJM-LHEWISCISA-N
MW666.09 g/mol
LogP12.26
Rot. Bonds37

About (4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid

(4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid (PubChem CID 141331850) has the molecular formula C41H79NO5 and a molecular weight of 666.09 g/mol. Its IUPAC name is (4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid
PubChem CID141331850
Molecular FormulaC41H79NO5
Molecular Weight666.09 g/mol
Exact Mass665.60
IUPAC Name(4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)OCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C41H79NO5/c1-4-5-6-7-8-9-10-14-18-21-24-27-30-33-39(43)42-38(34-35-40(44)45)41(46)47-36-31-28-25-22-19-16-13-11-12-15-17-20-23-26-29-32-37(2)3/h37-38H,4-36H2,1-3H3,(H,42,43)(H,44,45)/t38-/m0/s1
InChIKeyQJJAGHRIVZKZJM-LHEWISCISA-N
XLogP12.26
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.09
LogP ≤ 512.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797
(3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid
CID 141331869
(3S)-3-(hexadecanoylamino)-4-(10-methylundecoxy)-4-oxobutanoic acid
CID 140617859
(3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid
CID 141331793
bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
CID 141442579
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
CID 140617853
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid (CID 141331850) is (4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)OCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of (4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid?
The InChIKey is QJJAGHRIVZKZJM-LHEWISCISA-N. The full InChI is InChI=1S/C41H79NO5/c1-4-5-6-7-8-9-10-14-18-21-24-27-30-33-39(43)42-38(34-35-40(44)45)41(46)47-36-31-28-25-22-19-16-13-11-12-15-17-20-23-26-29-32-37(2)3/h37-38H,4-36H2,1-3H3,(H,42,43)(H,44,45)/t38-/m0/s1.
What are the key properties of (4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid?
(4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid has a molecular weight of 666.09 g/mol, XLogP of 12.26, 37 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid is sourced from PubChem (CID 141331850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).