(2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid

C9H13N2O2+ — CID 5289207

IUPAC(2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid
SMILESC[n+]1cccc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C9H12N2O2/c1-11-4-2-3-7(6-11)5-8(10)9(12)13/h2-4,6,8H,5,10H2,1H3/p+1/t8-/m0/s1
InChIKeyKGWLTLVMGZDZJW-QMMMGPOBSA-O
MW181.21 g/mol
LogP-0.53
Rot. Bonds3

About (2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid

(2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid (PubChem CID 5289207) has the molecular formula C9H13N2O2+ and a molecular weight of 181.21 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid
PubChem CID5289207
Molecular FormulaC9H13N2O2+
Molecular Weight181.21 g/mol
Exact Mass181.10
IUPAC Name(2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid
SMILESC[n+]1cccc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C9H12N2O2/c1-11-4-2-3-7(6-11)5-8(10)9(12)13/h2-4,6,8H,5,10H2,1H3/p+1/t8-/m0/s1
InChIKeyKGWLTLVMGZDZJW-QMMMGPOBSA-O
XLogP-0.53
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
CID 70476310
CID 70476310
sodium;(2R)-2-amino-3-phenylpropanoic acid;chloride
CID 174870632

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid (CID 5289207) is (2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid is C[n+]1cccc(C[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid?
The InChIKey is KGWLTLVMGZDZJW-QMMMGPOBSA-O. The full InChI is InChI=1S/C9H12N2O2/c1-11-4-2-3-7(6-11)5-8(10)9(12)13/h2-4,6,8H,5,10H2,1H3/p+1/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid?
(2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid has a molecular weight of 181.21 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid is sourced from PubChem (CID 5289207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).