(2S)-3-hydroxy-2-[methyl(piperidin-4-yl)amino]propanoic acid

C9H18N2O3 — CID 121482131

IUPAC(2S)-3-hydroxy-2-[methyl(piperidin-4-yl)amino]propanoic acid
SMILESCN(C1CCNCC1)[C@@H](CO)C(=O)O
InChIInChI=1S/C9H18N2O3/c1-11(8(6-12)9(13)14)7-2-4-10-5-3-7/h7-8,10,12H,2-6H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyMPOCETHUISNMMS-QMMMGPOBSA-N
MW202.25 g/mol
LogP-0.88
Rot. Bonds4

About (2S)-3-hydroxy-2-[methyl(piperidin-4-yl)amino]propanoic acid

(2S)-3-hydroxy-2-[methyl(piperidin-4-yl)amino]propanoic acid (PubChem CID 121482131) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[methyl(piperidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[methyl(piperidin-4-yl)amino]propanoic acid
PubChem CID121482131
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name(2S)-3-hydroxy-2-[methyl(piperidin-4-yl)amino]propanoic acid
SMILESCN(C1CCNCC1)[C@@H](CO)C(=O)O
InChIInChI=1S/C9H18N2O3/c1-11(8(6-12)9(13)14)7-2-4-10-5-3-7/h7-8,10,12H,2-6H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyMPOCETHUISNMMS-QMMMGPOBSA-N
XLogP-0.88
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[methyl(piperidin-4-yl)amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[methyl(piperidin-4-yl)amino]propanoic acid (CID 121482131) is (2S)-3-hydroxy-2-[methyl(piperidin-4-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[methyl(piperidin-4-yl)amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[methyl(piperidin-4-yl)amino]propanoic acid is CN(C1CCNCC1)[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[methyl(piperidin-4-yl)amino]propanoic acid?
The InChIKey is MPOCETHUISNMMS-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-11(8(6-12)9(13)14)7-2-4-10-5-3-7/h7-8,10,12H,2-6H2,1H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[methyl(piperidin-4-yl)amino]propanoic acid?
(2S)-3-hydroxy-2-[methyl(piperidin-4-yl)amino]propanoic acid has a molecular weight of 202.25 g/mol, XLogP of -0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[methyl(piperidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 121482131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).