chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate

C6H8ClN3O2 — CID 57466385

IUPACchloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)OCl
InChIInChI=1S/C6H8ClN3O2/c7-12-6(11)5(8)1-4-2-9-3-10-4/h2-3,5H,1,8H2,(H,9,10)/t5-/m0/s1
InChIKeyUIEWHEWGUWMDAQ-YFKPBYRVSA-N
MW189.60 g/mol
LogP-0.02
Rot. Bonds3

About chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate

chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate (PubChem CID 57466385) has the molecular formula C6H8ClN3O2 and a molecular weight of 189.60 g/mol. Its IUPAC name is chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namechloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
PubChem CID57466385
Molecular FormulaC6H8ClN3O2
Molecular Weight189.60 g/mol
Exact Mass189.03
IUPAC Namechloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)OCl
InChIInChI=1S/C6H8ClN3O2/c7-12-6(11)5(8)1-4-2-9-3-10-4/h2-3,5H,1,8H2,(H,9,10)/t5-/m0/s1
InChIKeyUIEWHEWGUWMDAQ-YFKPBYRVSA-N
XLogP-0.02
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.60
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
nitroso (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 87399631
(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
[(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57177492
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499

Frequently Asked Questions

What is the IUPAC name of chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate (CID 57466385) is chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate is N[C@@H](Cc1cnc[nH]1)C(=O)OCl.
What is the InChIKey of chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is UIEWHEWGUWMDAQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H8ClN3O2/c7-12-6(11)5(8)1-4-2-9-3-10-4/h2-3,5H,1,8H2,(H,9,10)/t5-/m0/s1.
What are the key properties of chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 189.60 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 57466385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).