(3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one

C8H13N3O — CID 59371796

IUPAC(3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one
SMILESCC(=O)[C@@H](N)Cc1cncn1C
InChIInChI=1S/C8H13N3O/c1-6(12)8(9)3-7-4-10-5-11(7)2/h4-5,8H,3,9H2,1-2H3/t8-/m0/s1
InChIKeyGCUJVBVMGWYSOF-QMMMGPOBSA-N
MW167.21 g/mol
LogP-0.12
Rot. Bonds3

About (3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one

(3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one (PubChem CID 59371796) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is (3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one
PubChem CID59371796
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name(3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one
SMILESCC(=O)[C@@H](N)Cc1cncn1C
InChIInChI=1S/C8H13N3O/c1-6(12)8(9)3-7-4-10-5-11(7)2/h4-5,8H,3,9H2,1-2H3/t8-/m0/s1
InChIKeyGCUJVBVMGWYSOF-QMMMGPOBSA-N
XLogP-0.12
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one?
The IUPAC name of (3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one (CID 59371796) is (3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one.
What is the SMILES notation for (3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one?
The canonical SMILES for (3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one is CC(=O)[C@@H](N)Cc1cncn1C.
What is the InChIKey of (3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one?
The InChIKey is GCUJVBVMGWYSOF-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H13N3O/c1-6(12)8(9)3-7-4-10-5-11(7)2/h4-5,8H,3,9H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one?
(3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one has a molecular weight of 167.21 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one is sourced from PubChem (CID 59371796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).