(4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid

C12H16F5NO5 — CID 71408409

IUPAC(4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid
SMILESCCCCOC(=O)[C@H](CCC(=O)O)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F5NO5/c1-2-3-6-23-9(21)7(4-5-8(19)20)18-10(22)11(13,14)12(15,16)17/h7H,2-6H2,1H3,(H,18,22)(H,19,20)/t7-/m0/s1
InChIKeyBGXWSPBAAVSROK-ZETCQYMHSA-N
MW349.25 g/mol
LogP1.88
Rot. Bonds9

About (4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid

(4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid (PubChem CID 71408409) has the molecular formula C12H16F5NO5 and a molecular weight of 349.25 g/mol. Its IUPAC name is (4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid
PubChem CID71408409
Molecular FormulaC12H16F5NO5
Molecular Weight349.25 g/mol
Exact Mass349.09
IUPAC Name(4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid
SMILESCCCCOC(=O)[C@H](CCC(=O)O)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F5NO5/c1-2-3-6-23-9(21)7(4-5-8(19)20)18-10(22)11(13,14)12(15,16)17/h7H,2-6H2,1H3,(H,18,22)(H,19,20)/t7-/m0/s1
InChIKeyBGXWSPBAAVSROK-ZETCQYMHSA-N
XLogP1.88
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate
CID 71408430
(4S)-5-butoxy-4-[[(2S)-1-butoxy-1-oxopentan-2-yl]carbamoylamino]-5-oxopentanoic acid
CID 118070435
(2S)-2-[[(2S)-1-butoxy-4-carboxy-1-oxobutan-2-yl]carbamoylamino]pentanedioic acid
CID 126702215
(4S)-5-ethoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
CID 71408414
hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
CID 91736790
5-butoxy-4-methyl-5-oxopentanoic acid
CID 89400293
(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797
octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
CID 91719484
octyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate
CID 91699014
decyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylsulfanylbutanoate
CID 91740138
butyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 87112698

Frequently Asked Questions

What is the IUPAC name of (4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid?
The IUPAC name of (4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid (CID 71408409) is (4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid?
The canonical SMILES for (4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid is CCCCOC(=O)[C@H](CCC(=O)O)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of (4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid?
The InChIKey is BGXWSPBAAVSROK-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16F5NO5/c1-2-3-6-23-9(21)7(4-5-8(19)20)18-10(22)11(13,14)12(15,16)17/h7H,2-6H2,1H3,(H,18,22)(H,19,20)/t7-/m0/s1.
What are the key properties of (4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid?
(4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid has a molecular weight of 349.25 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-butoxy-5-oxo-4-(2,2,3,3,3-pentafluoropropanoylamino)pentanoic acid is sourced from PubChem (CID 71408409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).