(2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid

C15H23NO3 — CID 70067664

IUPAC(2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid
SMILESCOc1ccccc1CN(C)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C15H23NO3/c1-11(2)9-13(15(17)18)16(3)10-12-7-5-6-8-14(12)19-4/h5-8,11,13H,9-10H2,1-4H3,(H,17,18)/t13-/m0/s1
InChIKeyFTTLHKHGPJZDSK-ZDUSSCGKSA-N
MW265.35 g/mol
LogP2.63
Rot. Bonds7

About (2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid

(2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid (PubChem CID 70067664) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid
PubChem CID70067664
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid
SMILESCOc1ccccc1CN(C)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C15H23NO3/c1-11(2)9-13(15(17)18)16(3)10-12-7-5-6-8-14(12)19-4/h5-8,11,13H,9-10H2,1-4H3,(H,17,18)/t13-/m0/s1
InChIKeyFTTLHKHGPJZDSK-ZDUSSCGKSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methoxyphenyl)methyl-methylamino]butanedioic acid
CID 115144426
(2S)-2-[(2-chlorophenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70067547
1-[(2-methoxyphenyl)methyl-methylamino]ethanol
CID 67668408
2-[(2-methoxyphenyl)methyl-methylamino]-N,N-dimethylpropanamide
CID 78815655
methyl 2-[(2-methoxyphenyl)methyl-methylamino]hexanoate
CID 115666744
(2S)-2-amino-N-[(2-methoxyphenyl)methyl]-N,4-dimethylpentanamide;hydrochloride
CID 119681273
2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-1-N-(2-methylpropyl)propane-1,2-diamine
CID 55072074
3-[(2-methoxyphenyl)methyl-methylamino]-2-methylbutanehydrazide
CID 79408377
2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid
CID 102571645
2-[[(2-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61417870
4-methyl-2-[methyl(naphthalen-2-ylmethyl)amino]pentanoic acid
CID 22928341
4-amino-2-[1-(2-methoxyphenyl)propan-2-yl-methylamino]butanoic acid
CID 65487917

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid (CID 70067664) is (2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid is COc1ccccc1CN(C)[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid?
The InChIKey is FTTLHKHGPJZDSK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11(2)9-13(15(17)18)16(3)10-12-7-5-6-8-14(12)19-4/h5-8,11,13H,9-10H2,1-4H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid?
(2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methoxyphenyl)methyl-methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 70067664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).