(2S)-2-amino-N-(1H-imidazol-2-ylmethyl)-4-methylsulfanylbutanamide

C9H16N4OS — CID 64531752

IUPAC(2S)-2-amino-N-(1H-imidazol-2-ylmethyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1ncc[nH]1
InChIInChI=1S/C9H16N4OS/c1-15-5-2-7(10)9(14)13-6-8-11-3-4-12-8/h3-4,7H,2,5-6,10H2,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyYCNQYUWVAVFHTP-ZETCQYMHSA-N
MW228.32 g/mol
LogP0.11
Rot. Bonds6

About (2S)-2-amino-N-(1H-imidazol-2-ylmethyl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(1H-imidazol-2-ylmethyl)-4-methylsulfanylbutanamide (PubChem CID 64531752) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is (2S)-2-amino-N-(1H-imidazol-2-ylmethyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1H-imidazol-2-ylmethyl)-4-methylsulfanylbutanamide
PubChem CID64531752
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name(2S)-2-amino-N-(1H-imidazol-2-ylmethyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1ncc[nH]1
InChIInChI=1S/C9H16N4OS/c1-15-5-2-7(10)9(14)13-6-8-11-3-4-12-8/h3-4,7H,2,5-6,10H2,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyYCNQYUWVAVFHTP-ZETCQYMHSA-N
XLogP0.11
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1H-imidazol-2-ylmethyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(1H-imidazol-2-ylmethyl)-4-methylsulfanylbutanamide (CID 64531752) is (2S)-2-amino-N-(1H-imidazol-2-ylmethyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(1H-imidazol-2-ylmethyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(1H-imidazol-2-ylmethyl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCc1ncc[nH]1.
What is the InChIKey of (2S)-2-amino-N-(1H-imidazol-2-ylmethyl)-4-methylsulfanylbutanamide?
The InChIKey is YCNQYUWVAVFHTP-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-15-5-2-7(10)9(14)13-6-8-11-3-4-12-8/h3-4,7H,2,5-6,10H2,1H3,(H,11,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-N-(1H-imidazol-2-ylmethyl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(1H-imidazol-2-ylmethyl)-4-methylsulfanylbutanamide has a molecular weight of 228.32 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1H-imidazol-2-ylmethyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 64531752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).