(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid

C31H59NO5 — CID 141331797

IUPAC(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
SMILESCCCCCCCCCCCCCOC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCC
InChIInChI=1S/C31H59NO5/c1-3-5-7-9-11-13-15-17-19-21-23-27-37-31(36)28(25-26-30(34)35)32-29(33)24-22-20-18-16-14-12-10-8-6-4-2/h28H,3-27H2,1-2H3,(H,32,33)(H,34,35)/t28-/m0/s1
InChIKeyLQDXCKSWBFYFCB-NDEPHWFRSA-N
MW525.82 g/mol
LogP8.50
Rot. Bonds28

About (4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid

(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid (PubChem CID 141331797) has the molecular formula C31H59NO5 and a molecular weight of 525.82 g/mol. Its IUPAC name is (4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid.

Molecular Properties

Compound Name(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
PubChem CID141331797
Molecular FormulaC31H59NO5
Molecular Weight525.82 g/mol
Exact Mass525.44
IUPAC Name(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
SMILESCCCCCCCCCCCCCOC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCC
InChIInChI=1S/C31H59NO5/c1-3-5-7-9-11-13-15-17-19-21-23-27-37-31(36)28(25-26-30(34)35)32-29(33)24-22-20-18-16-14-12-10-8-6-4-2/h28H,3-27H2,1-2H3,(H,32,33)(H,34,35)/t28-/m0/s1
InChIKeyLQDXCKSWBFYFCB-NDEPHWFRSA-N
XLogP8.50
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.82
LogP ≤ 58.50
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)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid
CID 141331850
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
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
(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
butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate
CID 174830335
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 139584800

Frequently Asked Questions

What is the IUPAC name of (4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid?
The IUPAC name of (4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid (CID 141331797) is (4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid.
What is the SMILES notation for (4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid?
The canonical SMILES for (4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid is CCCCCCCCCCCCCOC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCC.
What is the InChIKey of (4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid?
The InChIKey is LQDXCKSWBFYFCB-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H59NO5/c1-3-5-7-9-11-13-15-17-19-21-23-27-37-31(36)28(25-26-30(34)35)32-29(33)24-22-20-18-16-14-12-10-8-6-4-2/h28H,3-27H2,1-2H3,(H,32,33)(H,34,35)/t28-/m0/s1.
What are the key properties of (4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid?
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid has a molecular weight of 525.82 g/mol, XLogP of 8.50, 28 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid is sourced from PubChem (CID 141331797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).