(2S)-3-[(3-chloro-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid

C11H15ClN2O2 — CID 164633386

IUPAC(2S)-3-[(3-chloro-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid
SMILESCc1ccnc(N(C)C[C@H](C)C(=O)O)c1Cl
InChIInChI=1S/C11H15ClN2O2/c1-7-4-5-13-10(9(7)12)14(3)6-8(2)11(15)16/h4-5,8H,6H2,1-3H3,(H,15,16)/t8-/m0/s1
InChIKeyIBPVOPXMFBWZDW-QMMMGPOBSA-N
MW242.71 g/mol
LogP2.20
Rot. Bonds4

About (2S)-3-[(3-chloro-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid

(2S)-3-[(3-chloro-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid (PubChem CID 164633386) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is (2S)-3-[(3-chloro-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3-chloro-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid
PubChem CID164633386
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name(2S)-3-[(3-chloro-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid
SMILESCc1ccnc(N(C)C[C@H](C)C(=O)O)c1Cl
InChIInChI=1S/C11H15ClN2O2/c1-7-4-5-13-10(9(7)12)14(3)6-8(2)11(15)16/h4-5,8H,6H2,1-3H3,(H,15,16)/t8-/m0/s1
InChIKeyIBPVOPXMFBWZDW-QMMMGPOBSA-N
XLogP2.20
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3-chloro-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[(3-chloro-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid (CID 164633386) is (2S)-3-[(3-chloro-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[(3-chloro-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[(3-chloro-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid is Cc1ccnc(N(C)C[C@H](C)C(=O)O)c1Cl.
What is the InChIKey of (2S)-3-[(3-chloro-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is IBPVOPXMFBWZDW-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-7-4-5-13-10(9(7)12)14(3)6-8(2)11(15)16/h4-5,8H,6H2,1-3H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-3-[(3-chloro-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid?
(2S)-3-[(3-chloro-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 242.71 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3-chloro-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 164633386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).