(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-(dodecanoylamino)-5-oxohexanoic acid

C27H35F6NO6 — CID 58899010

IUPAC(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-(dodecanoylamino)-5-oxohexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C27H35F6NO6/c1-2-3-4-5-6-7-8-9-10-14-22(36)34-20(15-16-23(37)38)21(35)17-40-25(39)24-18(26(28,29)30)12-11-13-19(24)27(31,32)33/h11-13,20H,2-10,14-17H2,1H3,(H,34,36)(H,37,38)/t20-/m0/s1
InChIKeyMCIKBQKBNIYXJC-FQEVSTJZSA-N
MW583.57 g/mol
LogP6.72
Rot. Bonds18

About (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-(dodecanoylamino)-5-oxohexanoic acid

(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-(dodecanoylamino)-5-oxohexanoic acid (PubChem CID 58899010) has the molecular formula C27H35F6NO6 and a molecular weight of 583.57 g/mol. Its IUPAC name is (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-(dodecanoylamino)-5-oxohexanoic acid.

Molecular Properties

Compound Name(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-(dodecanoylamino)-5-oxohexanoic acid
PubChem CID58899010
Molecular FormulaC27H35F6NO6
Molecular Weight583.57 g/mol
Exact Mass583.24
IUPAC Name(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-(dodecanoylamino)-5-oxohexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C27H35F6NO6/c1-2-3-4-5-6-7-8-9-10-14-22(36)34-20(15-16-23(37)38)21(35)17-40-25(39)24-18(26(28,29)30)12-11-13-19(24)27(31,32)33/h11-13,20H,2-10,14-17H2,1H3,(H,34,36)(H,37,38)/t20-/m0/s1
InChIKeyMCIKBQKBNIYXJC-FQEVSTJZSA-N
XLogP6.72
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.57
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-4-carboxy-2-(dodecanoylamino)butanoyl]amino]-5-oxohexanoic acid
CID 58899024
[(3S)-3-[[(2S)-2-(dodecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-methyl-2-oxohexyl] 2,6-bis(trifluoromethyl)benzoate
CID 58899005
5-hydroxy-2-(octadecanoylamino)-5-oxopentanoate
CID 20606586
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797
aluminum tris((2S)-5-hydroxy-5-oxo-2-(tetradecanoylamino)pentanoate)
CID 173022348
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-(dodecanoylamino)-5-oxohexanoic acid?
The IUPAC name of (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-(dodecanoylamino)-5-oxohexanoic acid (CID 58899010) is (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-(dodecanoylamino)-5-oxohexanoic acid.
What is the SMILES notation for (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-(dodecanoylamino)-5-oxohexanoic acid?
The canonical SMILES for (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-(dodecanoylamino)-5-oxohexanoic acid is CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-(dodecanoylamino)-5-oxohexanoic acid?
The InChIKey is MCIKBQKBNIYXJC-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H35F6NO6/c1-2-3-4-5-6-7-8-9-10-14-22(36)34-20(15-16-23(37)38)21(35)17-40-25(39)24-18(26(28,29)30)12-11-13-19(24)27(31,32)33/h11-13,20H,2-10,14-17H2,1H3,(H,34,36)(H,37,38)/t20-/m0/s1.
What are the key properties of (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-(dodecanoylamino)-5-oxohexanoic acid?
(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-(dodecanoylamino)-5-oxohexanoic acid has a molecular weight of 583.57 g/mol, XLogP of 6.72, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-(dodecanoylamino)-5-oxohexanoic acid is sourced from PubChem (CID 58899010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).