(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride

C7H10ClN3O — CID 57324363

IUPAC(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride
SMILESCn1cncc1C[C@H](N)C(=O)Cl
InChIInChI=1S/C7H10ClN3O/c1-11-4-10-3-5(11)2-6(9)7(8)12/h3-4,6H,2,9H2,1H3/t6-/m0/s1
InChIKeyAFYCYJRHZAZSFR-LURJTMIESA-N
MW187.63 g/mol
LogP0.06
Rot. Bonds3

About (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride

(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride (PubChem CID 57324363) has the molecular formula C7H10ClN3O and a molecular weight of 187.63 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride
PubChem CID57324363
Molecular FormulaC7H10ClN3O
Molecular Weight187.63 g/mol
Exact Mass187.05
IUPAC Name(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride
SMILESCn1cncc1C[C@H](N)C(=O)Cl
InChIInChI=1S/C7H10ClN3O/c1-11-4-10-3-5(11)2-6(9)7(8)12/h3-4,6H,2,9H2,1H3/t6-/m0/s1
InChIKeyAFYCYJRHZAZSFR-LURJTMIESA-N
XLogP0.06
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one
CID 59371796
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CID 67703673
2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid
CID 158192593
1-(3-methylimidazol-4-yl)butan-2-amine
CID 55254956
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
CID 68803057
methyl 2-(aminomethyl)-3-(3-methylimidazol-4-yl)propanoate
CID 66117010
copper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate)
CID 20821114
(2S)-2-amino-3-(3-propylimidazol-4-yl)propanoic acid
CID 54225588
2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid
CID 70506411
methyl (2S)-2-(methanesulfonamido)-3-(3-methylimidazol-4-yl)propanoate
CID 53253986
1-methyl-5-[(2S)-2-methylbutyl]imidazole
CID 89173757
[tert-butyl(dimethyl)silyl] 2-[[tert-butyl(dimethyl)silyl]amino]-3-(3-methylimidazol-4-yl)propanoate
CID 552682

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride?
The IUPAC name of (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride (CID 57324363) is (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride.
What is the SMILES notation for (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride?
The canonical SMILES for (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride is Cn1cncc1C[C@H](N)C(=O)Cl.
What is the InChIKey of (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride?
The InChIKey is AFYCYJRHZAZSFR-LURJTMIESA-N. The full InChI is InChI=1S/C7H10ClN3O/c1-11-4-10-3-5(11)2-6(9)7(8)12/h3-4,6H,2,9H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride?
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride has a molecular weight of 187.63 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride is sourced from PubChem (CID 57324363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).