(2S,3S)-2-azaniumyl-3-hydroxy-3-(1H-imidazol-5-yl)propanoate

C6H9N3O3 — CID 10219609

IUPAC(2S,3S)-2-azaniumyl-3-hydroxy-3-(1H-imidazol-5-yl)propanoate
SMILES[NH3+][C@H](C(=O)[O-])[C@H](O)c1cnc[nH]1
InChIInChI=1S/C6H9N3O3/c7-4(6(11)12)5(10)3-1-8-2-9-3/h1-2,4-5,10H,7H2,(H,8,9)(H,11,12)/t4-,5+/m0/s1
InChIKeyKQMBIBBJWXGSEI-CRCLSJGQSA-N
MW171.16 g/mol
LogP-3.20
Rot. Bonds3

About (2S,3S)-2-azaniumyl-3-hydroxy-3-(1H-imidazol-5-yl)propanoate

(2S,3S)-2-azaniumyl-3-hydroxy-3-(1H-imidazol-5-yl)propanoate (PubChem CID 10219609) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is (2S,3S)-2-azaniumyl-3-hydroxy-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name(2S,3S)-2-azaniumyl-3-hydroxy-3-(1H-imidazol-5-yl)propanoate
PubChem CID10219609
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name(2S,3S)-2-azaniumyl-3-hydroxy-3-(1H-imidazol-5-yl)propanoate
SMILES[NH3+][C@H](C(=O)[O-])[C@H](O)c1cnc[nH]1
InChIInChI=1S/C6H9N3O3/c7-4(6(11)12)5(10)3-1-8-2-9-3/h1-2,4-5,10H,7H2,(H,8,9)(H,11,12)/t4-,5+/m0/s1
InChIKeyKQMBIBBJWXGSEI-CRCLSJGQSA-N
XLogP-3.20
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-3.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-azaniumyl-3-hydroxy-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of (2S,3S)-2-azaniumyl-3-hydroxy-3-(1H-imidazol-5-yl)propanoate (CID 10219609) is (2S,3S)-2-azaniumyl-3-hydroxy-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for (2S,3S)-2-azaniumyl-3-hydroxy-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for (2S,3S)-2-azaniumyl-3-hydroxy-3-(1H-imidazol-5-yl)propanoate is [NH3+][C@H](C(=O)[O-])[C@H](O)c1cnc[nH]1.
What is the InChIKey of (2S,3S)-2-azaniumyl-3-hydroxy-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is KQMBIBBJWXGSEI-CRCLSJGQSA-N. The full InChI is InChI=1S/C6H9N3O3/c7-4(6(11)12)5(10)3-1-8-2-9-3/h1-2,4-5,10H,7H2,(H,8,9)(H,11,12)/t4-,5+/m0/s1.
What are the key properties of (2S,3S)-2-azaniumyl-3-hydroxy-3-(1H-imidazol-5-yl)propanoate?
(2S,3S)-2-azaniumyl-3-hydroxy-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 171.16 g/mol, XLogP of -3.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-azaniumyl-3-hydroxy-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 10219609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).