(4S)-5-octadecanoyloxy-5-oxo-4-(pentylamino)pentanoic acid

C28H53NO5 — CID 87316938

IUPAC(4S)-5-octadecanoyloxy-5-oxo-4-(pentylamino)pentanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)[C@H](CCC(=O)O)NCCCCC
InChIInChI=1S/C28H53NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(32)34-28(33)25(22-23-26(30)31)29-24-20-6-4-2/h25,29H,3-24H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeyRJWJIKHMPKDQKX-VWLOTQADSA-N
MW483.73 g/mol
LogP7.33
Rot. Bonds25

About (4S)-5-octadecanoyloxy-5-oxo-4-(pentylamino)pentanoic acid

(4S)-5-octadecanoyloxy-5-oxo-4-(pentylamino)pentanoic acid (PubChem CID 87316938) has the molecular formula C28H53NO5 and a molecular weight of 483.73 g/mol. Its IUPAC name is (4S)-5-octadecanoyloxy-5-oxo-4-(pentylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-octadecanoyloxy-5-oxo-4-(pentylamino)pentanoic acid
PubChem CID87316938
Molecular FormulaC28H53NO5
Molecular Weight483.73 g/mol
Exact Mass483.39
IUPAC Name(4S)-5-octadecanoyloxy-5-oxo-4-(pentylamino)pentanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)[C@H](CCC(=O)O)NCCCCC
InChIInChI=1S/C28H53NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(32)34-28(33)25(22-23-26(30)31)29-24-20-6-4-2/h25,29H,3-24H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeyRJWJIKHMPKDQKX-VWLOTQADSA-N
XLogP7.33
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.73
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dioctadecanoyl 2-(pentylamino)pentanedioate
CID 87759401
potassium 5-dodecanoyloxy-5-oxo-4-(pentylamino)pentanoate
CID 87316584
5-aminooxy-5-oxo-4-(pentylamino)pentanoic acid
CID 174834752
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid
CID 175117111
4-(butylamino)-5-methoxy-5-oxopentanoic acid
CID 174549322
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
potassium;hydride;(2R)-2-(tetradecylamino)pentanedioic acid
CID 174683925
(2S)-2-(6-carboxyhexylamino)decanoic acid
CID 124673847

Frequently Asked Questions

What is the IUPAC name of (4S)-5-octadecanoyloxy-5-oxo-4-(pentylamino)pentanoic acid?
The IUPAC name of (4S)-5-octadecanoyloxy-5-oxo-4-(pentylamino)pentanoic acid (CID 87316938) is (4S)-5-octadecanoyloxy-5-oxo-4-(pentylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-octadecanoyloxy-5-oxo-4-(pentylamino)pentanoic acid?
The canonical SMILES for (4S)-5-octadecanoyloxy-5-oxo-4-(pentylamino)pentanoic acid is CCCCCCCCCCCCCCCCCC(=O)OC(=O)[C@H](CCC(=O)O)NCCCCC.
What is the InChIKey of (4S)-5-octadecanoyloxy-5-oxo-4-(pentylamino)pentanoic acid?
The InChIKey is RJWJIKHMPKDQKX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H53NO5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27(32)34-28(33)25(22-23-26(30)31)29-24-20-6-4-2/h25,29H,3-24H2,1-2H3,(H,30,31)/t25-/m0/s1.
What are the key properties of (4S)-5-octadecanoyloxy-5-oxo-4-(pentylamino)pentanoic acid?
(4S)-5-octadecanoyloxy-5-oxo-4-(pentylamino)pentanoic acid has a molecular weight of 483.73 g/mol, XLogP of 7.33, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-octadecanoyloxy-5-oxo-4-(pentylamino)pentanoic acid is sourced from PubChem (CID 87316938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).