5-[[2-hydroxy-6-methyl-3-[(2S)-6-methylhept-5-en-2-yl]phenyl]methylamino]pentanoic acid

C21H33NO3 — CID 118717974

IUPAC5-[[2-hydroxy-6-methyl-3-[(2S)-6-methylhept-5-en-2-yl]phenyl]methylamino]pentanoic acid
SMILESCC(C)=CCC[C@H](C)c1ccc(C)c(CNCCCCC(=O)O)c1O
InChIInChI=1S/C21H33NO3/c1-15(2)8-7-9-16(3)18-12-11-17(4)19(21(18)25)14-22-13-6-5-10-20(23)24/h8,11-12,16,22,25H,5-7,9-10,13-14H2,1-4H3,(H,23,24)/t16-/m0/s1
InChIKeyYEEUDGILEZTLTR-INIZCTEOSA-N
MW347.50 g/mol
LogP4.90
Rot. Bonds11

About 5-[[2-hydroxy-6-methyl-3-[(2S)-6-methylhept-5-en-2-yl]phenyl]methylamino]pentanoic acid

5-[[2-hydroxy-6-methyl-3-[(2S)-6-methylhept-5-en-2-yl]phenyl]methylamino]pentanoic acid (PubChem CID 118717974) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is 5-[[2-hydroxy-6-methyl-3-[(2S)-6-methylhept-5-en-2-yl]phenyl]methylamino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-hydroxy-6-methyl-3-[(2S)-6-methylhept-5-en-2-yl]phenyl]methylamino]pentanoic acid
PubChem CID118717974
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name5-[[2-hydroxy-6-methyl-3-[(2S)-6-methylhept-5-en-2-yl]phenyl]methylamino]pentanoic acid
SMILESCC(C)=CCC[C@H](C)c1ccc(C)c(CNCCCCC(=O)O)c1O
InChIInChI=1S/C21H33NO3/c1-15(2)8-7-9-16(3)18-12-11-17(4)19(21(18)25)14-22-13-6-5-10-20(23)24/h8,11-12,16,22,25H,5-7,9-10,13-14H2,1-4H3,(H,23,24)/t16-/m0/s1
InChIKeyYEEUDGILEZTLTR-INIZCTEOSA-N
XLogP4.90
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-hydroxy-6-methyl-3-[(2S)-6-methylhept-5-en-2-yl]phenyl]methylamino]pentanoic acid?
The IUPAC name of 5-[[2-hydroxy-6-methyl-3-[(2S)-6-methylhept-5-en-2-yl]phenyl]methylamino]pentanoic acid (CID 118717974) is 5-[[2-hydroxy-6-methyl-3-[(2S)-6-methylhept-5-en-2-yl]phenyl]methylamino]pentanoic acid.
What is the SMILES notation for 5-[[2-hydroxy-6-methyl-3-[(2S)-6-methylhept-5-en-2-yl]phenyl]methylamino]pentanoic acid?
The canonical SMILES for 5-[[2-hydroxy-6-methyl-3-[(2S)-6-methylhept-5-en-2-yl]phenyl]methylamino]pentanoic acid is CC(C)=CCC[C@H](C)c1ccc(C)c(CNCCCCC(=O)O)c1O.
What is the InChIKey of 5-[[2-hydroxy-6-methyl-3-[(2S)-6-methylhept-5-en-2-yl]phenyl]methylamino]pentanoic acid?
The InChIKey is YEEUDGILEZTLTR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H33NO3/c1-15(2)8-7-9-16(3)18-12-11-17(4)19(21(18)25)14-22-13-6-5-10-20(23)24/h8,11-12,16,22,25H,5-7,9-10,13-14H2,1-4H3,(H,23,24)/t16-/m0/s1.
What are the key properties of 5-[[2-hydroxy-6-methyl-3-[(2S)-6-methylhept-5-en-2-yl]phenyl]methylamino]pentanoic acid?
5-[[2-hydroxy-6-methyl-3-[(2S)-6-methylhept-5-en-2-yl]phenyl]methylamino]pentanoic acid has a molecular weight of 347.50 g/mol, XLogP of 4.90, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-hydroxy-6-methyl-3-[(2S)-6-methylhept-5-en-2-yl]phenyl]methylamino]pentanoic acid is sourced from PubChem (CID 118717974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).