(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid

C34H65NO5 — CID 141331843

IUPAC(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H65NO5/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-40-34(39)31(30-33(37)38)35-32(36)28-26-24-22-20-18-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,35,36)(H,37,38)/t31-/m0/s1
InChIKeyAEXHDTTZKVHYCO-HKBQPEDESA-N
MW567.90 g/mol
LogP9.67
Rot. Bonds31

About (3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid

(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid (PubChem CID 141331843) has the molecular formula C34H65NO5 and a molecular weight of 567.90 g/mol. Its IUPAC name is (3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
PubChem CID141331843
Molecular FormulaC34H65NO5
Molecular Weight567.90 g/mol
Exact Mass567.49
IUPAC Name(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H65NO5/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-40-34(39)31(30-33(37)38)35-32(36)28-26-24-22-20-18-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,35,36)(H,37,38)/t31-/m0/s1
InChIKeyAEXHDTTZKVHYCO-HKBQPEDESA-N
XLogP9.67
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.90
LogP ≤ 59.67
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)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805
(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
CID 140617853
(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
didocosyl (2S)-2-(tetradecanoylamino)butanedioate
CID 141249623
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564
(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797
(2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid
CID 174688618
(2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid
CID 174701535
(2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid
CID 174688612

Frequently Asked Questions

What is the IUPAC name of (3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid?
The IUPAC name of (3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid (CID 141331843) is (3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid.
What is the SMILES notation for (3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid?
The canonical SMILES for (3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid is CCCCCCCCCCCCCCCCOC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCCCCCC.
What is the InChIKey of (3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid?
The InChIKey is AEXHDTTZKVHYCO-HKBQPEDESA-N. The full InChI is InChI=1S/C34H65NO5/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-40-34(39)31(30-33(37)38)35-32(36)28-26-24-22-20-18-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,35,36)(H,37,38)/t31-/m0/s1.
What are the key properties of (3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid?
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid has a molecular weight of 567.90 g/mol, XLogP of 9.67, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid is sourced from PubChem (CID 141331843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).