(2S)-2-(3-methoxy-2-pyridinyl)-4-methylpentanoic acid

C12H17NO3 — CID 98041226

IUPAC(2S)-2-(3-methoxy-2-pyridinyl)-4-methylpentanoic acid
SMILESCOc1cccnc1[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H17NO3/c1-8(2)7-9(12(14)15)11-10(16-3)5-4-6-13-11/h4-6,8-9H,7H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyAXIDLLACPCUGPN-VIFPVBQESA-N
MW223.27 g/mol
LogP2.30
Rot. Bonds5

About (2S)-2-(3-methoxy-2-pyridinyl)-4-methylpentanoic acid

(2S)-2-(3-methoxy-2-pyridinyl)-4-methylpentanoic acid (PubChem CID 98041226) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (2S)-2-(3-methoxy-2-pyridinyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-methoxy-2-pyridinyl)-4-methylpentanoic acid
PubChem CID98041226
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(2S)-2-(3-methoxy-2-pyridinyl)-4-methylpentanoic acid
SMILESCOc1cccnc1[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H17NO3/c1-8(2)7-9(12(14)15)11-10(16-3)5-4-6-13-11/h4-6,8-9H,7H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyAXIDLLACPCUGPN-VIFPVBQESA-N
XLogP2.30
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxy-2-pyridinyl)-4-methylpentanoic acid
CID 86811528
4-methyl-2-(3-propoxy-2-pyridinyl)pentanoic acid
CID 104571782
2-(3-fluoro-2-pyridinyl)-4-methylpentanoic acid
CID 104571788
2-(3-methoxy-2-pyridinyl)-3-(2-methylphenyl)propanoic acid
CID 104572925
3-(4-bromophenyl)-2-(3-methoxy-2-pyridinyl)propanoic acid
CID 104572566
3-(2-bromophenyl)-2-(3-methoxy-2-pyridinyl)propanoic acid
CID 104572490
2-amino-2-(3-methoxy-2-pyridinyl)acetic acid
CID 55295273
sodium 2-(3-methoxy-2-pyridinyl)pentanoate
CID 86812313
1-(3-methoxy-2-pyridinyl)-2-phenylethanol
CID 114053626
(2R)-2-amino-2-(3-methoxy-2-pyridinyl)ethanol
CID 96850177
2-(dichloromethyl)-3-methoxypyridine
CID 141354456
(1S)-1-(3-methoxy-2-pyridinyl)-2-methylpropan-1-amine
CID 130691803

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxy-2-pyridinyl)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(3-methoxy-2-pyridinyl)-4-methylpentanoic acid (CID 98041226) is (2S)-2-(3-methoxy-2-pyridinyl)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(3-methoxy-2-pyridinyl)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(3-methoxy-2-pyridinyl)-4-methylpentanoic acid is COc1cccnc1[C@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(3-methoxy-2-pyridinyl)-4-methylpentanoic acid?
The InChIKey is AXIDLLACPCUGPN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(2)7-9(12(14)15)11-10(16-3)5-4-6-13-11/h4-6,8-9H,7H2,1-3H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-(3-methoxy-2-pyridinyl)-4-methylpentanoic acid?
(2S)-2-(3-methoxy-2-pyridinyl)-4-methylpentanoic acid has a molecular weight of 223.27 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxy-2-pyridinyl)-4-methylpentanoic acid is sourced from PubChem (CID 98041226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).