(2S)-2-amino-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-4-methylsulfanylbutanamide

C11H19ClN4OS — CID 86814817

IUPAC(2S)-2-amino-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N(C)Cc1ncc(Cl)n1C
InChIInChI=1S/C11H19ClN4OS/c1-15(11(17)8(13)4-5-18-3)7-10-14-6-9(12)16(10)2/h6,8H,4-5,7,13H2,1-3H3/t8-/m0/s1
InChIKeyIYDMLDNIVKUJII-QMMMGPOBSA-N
MW290.82 g/mol
LogP1.11
Rot. Bonds6

About (2S)-2-amino-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-4-methylsulfanylbutanamide

(2S)-2-amino-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-4-methylsulfanylbutanamide (PubChem CID 86814817) has the molecular formula C11H19ClN4OS and a molecular weight of 290.82 g/mol. Its IUPAC name is (2S)-2-amino-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-4-methylsulfanylbutanamide
PubChem CID86814817
Molecular FormulaC11H19ClN4OS
Molecular Weight290.82 g/mol
Exact Mass290.10
IUPAC Name(2S)-2-amino-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N(C)Cc1ncc(Cl)n1C
InChIInChI=1S/C11H19ClN4OS/c1-15(11(17)8(13)4-5-18-3)7-10-14-6-9(12)16(10)2/h6,8H,4-5,7,13H2,1-3H3/t8-/m0/s1
InChIKeyIYDMLDNIVKUJII-QMMMGPOBSA-N
XLogP1.11
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-4-methylsulfanylbutanamide (CID 86814817) is (2S)-2-amino-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)N(C)Cc1ncc(Cl)n1C.
What is the InChIKey of (2S)-2-amino-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-4-methylsulfanylbutanamide?
The InChIKey is IYDMLDNIVKUJII-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19ClN4OS/c1-15(11(17)8(13)4-5-18-3)7-10-14-6-9(12)16(10)2/h6,8H,4-5,7,13H2,1-3H3/t8-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-4-methylsulfanylbutanamide has a molecular weight of 290.82 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N-methyl-4-methylsulfanylbutanamide is sourced from PubChem (CID 86814817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).