(2S)-2-amino-3-(1-chloroimidazol-4-yl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid

C12H17ClN6O4 — CID 69325258

IUPAC(2S)-2-amino-3-(1-chloroimidazol-4-yl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
SMILESN[C@@H](Cc1cn(Cl)cn1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C6H8ClN3O2.C6H9N3O2/c7-10-2-4(9-3-10)1-5(8)6(11)12;7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,8H2,(H,11,12);2-3,5H,1,7H2,(H,8,9)(H,10,11)/t2*5-/m00/s1
InChIKeyUZQLDEFFGOSHNC-ZLELNMGESA-N
MW344.76 g/mol
LogP-0.80
Rot. Bonds6

About (2S)-2-amino-3-(1-chloroimidazol-4-yl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-amino-3-(1-chloroimidazol-4-yl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 69325258) has the molecular formula C12H17ClN6O4 and a molecular weight of 344.76 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-chloroimidazol-4-yl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-chloroimidazol-4-yl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID69325258
Molecular FormulaC12H17ClN6O4
Molecular Weight344.76 g/mol
Exact Mass344.10
IUPAC Name(2S)-2-amino-3-(1-chloroimidazol-4-yl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
SMILESN[C@@H](Cc1cn(Cl)cn1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C6H8ClN3O2.C6H9N3O2/c7-10-2-4(9-3-10)1-5(8)6(11)12;7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,8H2,(H,11,12);2-3,5H,1,7H2,(H,8,9)(H,10,11)/t2*5-/m00/s1
InChIKeyUZQLDEFFGOSHNC-ZLELNMGESA-N
XLogP-0.80
TPSA173.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 5-0.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
CID 67532812
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc
CID 87277729
2-amino-3-(1H-imidazol-5-yl)propanamide;2-amino-3-(1H-imidazol-5-yl)propanoic acid
CID 174499457
2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride
CID 517335
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;formaldehyde
CID 67449717

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-chloroimidazol-4-yl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(1-chloroimidazol-4-yl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid (CID 69325258) is (2S)-2-amino-3-(1-chloroimidazol-4-yl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1-chloroimidazol-4-yl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1-chloroimidazol-4-yl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid is N[C@@H](Cc1cn(Cl)cn1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1-chloroimidazol-4-yl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is UZQLDEFFGOSHNC-ZLELNMGESA-N. The full InChI is InChI=1S/C6H8ClN3O2.C6H9N3O2/c7-10-2-4(9-3-10)1-5(8)6(11)12;7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,8H2,(H,11,12);2-3,5H,1,7H2,(H,8,9)(H,10,11)/t2*5-/m00/s1.
What are the key properties of (2S)-2-amino-3-(1-chloroimidazol-4-yl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-amino-3-(1-chloroimidazol-4-yl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 344.76 g/mol, XLogP of -0.80, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-chloroimidazol-4-yl)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 69325258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).