4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid

C14H21NO3 — CID 115122741

IUPAC4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid
SMILESCc1cccc(CN(C)CC(O)CCC(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-11-4-3-5-12(8-11)9-15(2)10-13(16)6-7-14(17)18/h3-5,8,13,16H,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyXZCCNMMCUYWXOV-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.65
Rot. Bonds7

About 4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid

4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid (PubChem CID 115122741) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid
PubChem CID115122741
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid
SMILESCc1cccc(CN(C)CC(O)CCC(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-11-4-3-5-12(8-11)9-15(2)10-13(16)6-7-14(17)18/h3-5,8,13,16H,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyXZCCNMMCUYWXOV-UHFFFAOYSA-N
XLogP1.65
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid
CID 115122727
3-[methyl-[(3-methylphenyl)methyl]amino]propane-1,2-diol
CID 82850825
4-hydroxy-5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 115122746
1-methoxy-3-[methyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 62015545
4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one
CID 62031141
5-[2-(3-bromophenyl)ethyl-methylamino]-4-hydroxypentanoic acid
CID 115122814
1-[2-hydroxypropyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 4662474
4-[(3-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid
CID 82776807
2-[(3-methylphenyl)methyl]pentanedioic acid
CID 112511845
1-[(3-methylphenyl)methyl-propylamino]pentan-2-ol
CID 46007418
1-[methyl-[(3-methylphenyl)methyl]amino]pentan-2-one
CID 62042480
3-[methyl-[[3-(4-methylphenyl)phenyl]methyl]amino]propanoic acid
CID 122037165

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid?
The IUPAC name of 4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid (CID 115122741) is 4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid.
What is the SMILES notation for 4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid?
The canonical SMILES for 4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid is Cc1cccc(CN(C)CC(O)CCC(=O)O)c1.
What is the InChIKey of 4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid?
The InChIKey is XZCCNMMCUYWXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11-4-3-5-12(8-11)9-15(2)10-13(16)6-7-14(17)18/h3-5,8,13,16H,6-7,9-10H2,1-2H3,(H,17,18).
What are the key properties of 4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid?
4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid is sourced from PubChem (CID 115122741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).