(3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid

C40H77NO5 — CID 141331869

IUPAC(3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)OCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C40H77NO5/c1-4-5-6-7-8-9-10-14-18-21-24-27-30-33-38(42)41-37(35-39(43)44)40(45)46-34-31-28-25-22-19-16-13-11-12-15-17-20-23-26-29-32-36(2)3/h36-37H,4-35H2,1-3H3,(H,41,42)(H,43,44)/t37-/m0/s1
InChIKeyOPHFDXXHLQPASC-QNGWXLTQSA-N
MW652.06 g/mol
LogP11.87
Rot. Bonds36

About (3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid

(3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid (PubChem CID 141331869) has the molecular formula C40H77NO5 and a molecular weight of 652.06 g/mol. Its IUPAC name is (3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid
PubChem CID141331869
Molecular FormulaC40H77NO5
Molecular Weight652.06 g/mol
Exact Mass651.58
IUPAC Name(3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)OCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C40H77NO5/c1-4-5-6-7-8-9-10-14-18-21-24-27-30-33-38(42)41-37(35-39(43)44)40(45)46-34-31-28-25-22-19-16-13-11-12-15-17-20-23-26-29-32-36(2)3/h36-37H,4-35H2,1-3H3,(H,41,42)(H,43,44)/t37-/m0/s1
InChIKeyOPHFDXXHLQPASC-QNGWXLTQSA-N
XLogP11.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.06
LogP ≤ 511.87
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

(3S)-3-(hexadecanoylamino)-4-(10-methylundecoxy)-4-oxobutanoic acid
CID 140617859
(3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid
CID 141331793
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843
(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805
(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
CID 140617853
(4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid
CID 141331850
bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
CID 141442579
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797
(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847
didocosyl (2S)-2-(tetradecanoylamino)butanedioate
CID 141249623
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564
hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 139584800

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid (CID 141331869) is (3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)OCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of (3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid?
The InChIKey is OPHFDXXHLQPASC-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H77NO5/c1-4-5-6-7-8-9-10-14-18-21-24-27-30-33-38(42)41-37(35-39(43)44)40(45)46-34-31-28-25-22-19-16-13-11-12-15-17-20-23-26-29-32-36(2)3/h36-37H,4-35H2,1-3H3,(H,41,42)(H,43,44)/t37-/m0/s1.
What are the key properties of (3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid?
(3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid has a molecular weight of 652.06 g/mol, XLogP of 11.87, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid is sourced from PubChem (CID 141331869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).