methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate

C23H36N2O6 — CID 66747921

IUPACmethyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N[C@H](C(=O)NC(CO)Cc1ccc(O)cc1)C(C)C
InChIInChI=1S/C23H36N2O6/c1-16(2)22(25-20(28)8-6-4-5-7-9-21(29)31-3)23(30)24-18(15-26)14-17-10-12-19(27)13-11-17/h10-13,16,18,22,26-27H,4-9,14-15H2,1-3H3,(H,24,30)(H,25,28)/t18?,22-/m0/s1
InChIKeyLYWRKHWDSSZJIK-YSYXNDDBSA-N
MW436.55 g/mol
LogP2.07
Rot. Bonds14

About methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate

methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate (PubChem CID 66747921) has the molecular formula C23H36N2O6 and a molecular weight of 436.55 g/mol. Its IUPAC name is methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
PubChem CID66747921
Molecular FormulaC23H36N2O6
Molecular Weight436.55 g/mol
Exact Mass436.26
IUPAC Namemethyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N[C@H](C(=O)NC(CO)Cc1ccc(O)cc1)C(C)C
InChIInChI=1S/C23H36N2O6/c1-16(2)22(25-20(28)8-6-4-5-7-9-21(29)31-3)23(30)24-18(15-26)14-17-10-12-19(27)13-11-17/h10-13,16,18,22,26-27H,4-9,14-15H2,1-3H3,(H,24,30)(H,25,28)/t18?,22-/m0/s1
InChIKeyLYWRKHWDSSZJIK-YSYXNDDBSA-N
XLogP2.07
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate with MolForge

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Related Compounds

methyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate
CID 56836251
methyl 6-[[(2S)-1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 56836775
methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 88564812
methyl 5-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-5-oxopentanoate
CID 56836252
methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 56836851
benzyl (2S)-2-[[(2S)-3-(aminomethyl)-4-hydroxy-2-[6-(4-hydroxyphenyl)hexanoylamino]butanoyl]amino]-3-methylbutanoate
CID 54153330
(Z)-18-cyano-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide
CID 11655457
(Z)-18-cyano-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]octadec-9-enamide
CID 11539801
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]octanamide
CID 102673841
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]heptanamide
CID 42364081
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]hexadecanamide
CID 15667273
methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 23453623

Frequently Asked Questions

What is the IUPAC name of methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate?
The IUPAC name of methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate (CID 66747921) is methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate?
The canonical SMILES for methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate is COC(=O)CCCCCCC(=O)N[C@H](C(=O)NC(CO)Cc1ccc(O)cc1)C(C)C.
What is the InChIKey of methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate?
The InChIKey is LYWRKHWDSSZJIK-YSYXNDDBSA-N. The full InChI is InChI=1S/C23H36N2O6/c1-16(2)22(25-20(28)8-6-4-5-7-9-21(29)31-3)23(30)24-18(15-26)14-17-10-12-19(27)13-11-17/h10-13,16,18,22,26-27H,4-9,14-15H2,1-3H3,(H,24,30)(H,25,28)/t18?,22-/m0/s1.
What are the key properties of methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate?
methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate has a molecular weight of 436.55 g/mol, XLogP of 2.07, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate is sourced from PubChem (CID 66747921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).