(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid

C34H65NO5 — CID 174701519

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

About (2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid

(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid (PubChem CID 174701519) has the molecular formula C34H65NO5 and a molecular weight of 567.90 g/mol. Its IUPAC name is (2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid
PubChem CID174701519
Molecular FormulaC34H65NO5
Molecular Weight567.90 g/mol
Exact Mass567.49
IUPAC Name(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C34H65NO5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30-40-33(37)29-28-31(34(38)39)35-32(36)27-25-23-21-19-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,35,36)(H,38,39)/t31-/m0/s1
InChIKeyBCUXHUHFJZESFX-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

(2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid
CID 174688608
(2S)-5-oxo-2-(tetradecanoylamino)-5-tetradecoxypentanoic acid
CID 174701510
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
(2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid
CID 174688612
(2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid
CID 174688618
(2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid
CID 174701535
ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
CID 87843170
bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
CID 141442579

Frequently Asked Questions

What is the IUPAC name of (2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid?
The IUPAC name of (2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid (CID 174701519) is (2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid?
The canonical SMILES for (2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid is CCCCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)CCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid?
The InChIKey is BCUXHUHFJZESFX-HKBQPEDESA-N. The full InChI is InChI=1S/C34H65NO5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30-40-33(37)29-28-31(34(38)39)35-32(36)27-25-23-21-19-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,35,36)(H,38,39)/t31-/m0/s1.
What are the key properties of (2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid?
(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic 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 (2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid is sourced from PubChem (CID 174701519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).