(2S,3R)-2-amino-3-hydroxy-3-(1H-imidazol-5-yl)propanoic acid

C6H9N3O3 — CID 3246578

IUPAC(2S,3R)-2-amino-3-hydroxy-3-(1H-imidazol-5-yl)propanoic acid
SMILESN[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-WHFBIAKZSA-N
MW171.16 g/mol
LogP-1.14
Rot. Bonds3

About (2S,3R)-2-amino-3-hydroxy-3-(1H-imidazol-5-yl)propanoic acid

(2S,3R)-2-amino-3-hydroxy-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 3246578) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxy-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxy-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID3246578
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name(2S,3R)-2-amino-3-hydroxy-3-(1H-imidazol-5-yl)propanoic acid
SMILESN[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-WHFBIAKZSA-N
XLogP-1.14
TPSA112.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

L-Histidine
CID 6274
Carnosine
CID 439224
1H-Imidazole-5-propanoic acid
CID 70630
(2S)-2-ammonio-3-(1H-imidazol-4-yl)propanoate
CID 6971009
Histidine Monohydrochloride
CID 66091
D-Histidine
CID 71083
DL-histidine
CID 773
N-Acetyl-L-histidine
CID 75619
Beta-Alanylhistidine
CID 9369
Homocarnosine
CID 10243361
L-Histidine, methyl ester
CID 92893
Ala-His
CID 9837455

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxy-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S,3R)-2-amino-3-hydroxy-3-(1H-imidazol-5-yl)propanoic acid (CID 3246578) is (2S,3R)-2-amino-3-hydroxy-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxy-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxy-3-(1H-imidazol-5-yl)propanoic acid is N[C@H](C(=O)O)[C@@H](O)c1cnc[nH]1.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxy-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is KQMBIBBJWXGSEI-WHFBIAKZSA-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,3R)-2-amino-3-hydroxy-3-(1H-imidazol-5-yl)propanoic acid?
(2S,3R)-2-amino-3-hydroxy-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 171.16 g/mol, XLogP of -1.14, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroxy-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 3246578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).