(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide

C7H13N3OS — CID 61252327

IUPAC(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCC#N
InChIInChI=1S/C7H13N3OS/c1-12-5-2-6(9)7(11)10-4-3-8/h6H,2,4-5,9H2,1H3,(H,10,11)/t6-/m0/s1
InChIKeyNEMHMYIQAAWBAY-LURJTMIESA-N
MW187.27 g/mol
LogP-0.29
Rot. Bonds5

About (2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide (PubChem CID 61252327) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is (2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide
PubChem CID61252327
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCC#N
InChIInChI=1S/C7H13N3OS/c1-12-5-2-6(9)7(11)10-4-3-8/h6H,2,4-5,9H2,1H3,(H,10,11)/t6-/m0/s1
InChIKeyNEMHMYIQAAWBAY-LURJTMIESA-N
XLogP-0.29
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2S)-2-amino-N-cyano-4-methylsulfanylbutanamide
CID 79193616
(2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide
CID 81432984
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 104907974
(2R)-2-amino-N-[(2S)-2-hydroxypropyl]-4-methylsulfanylbutanamide
CID 96904293
2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate
CID 102454632
(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide
CID 114125345
2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetic acid
CID 7019095
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-hydroxypropanoate
CID 107222588
2-amino-N-(cyanomethyl)-5-methoxypentanamide
CID 81089065
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfanylbutyl)butanamide
CID 103796215
(2S)-2-amino-N-(4-methylpentyl)-4-methylsulfanylbutanamide
CID 61158173

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide (CID 61252327) is (2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCC#N.
What is the InChIKey of (2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide?
The InChIKey is NEMHMYIQAAWBAY-LURJTMIESA-N. The full InChI is InChI=1S/C7H13N3OS/c1-12-5-2-6(9)7(11)10-4-3-8/h6H,2,4-5,9H2,1H3,(H,10,11)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide has a molecular weight of 187.27 g/mol, XLogP of -0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 61252327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).