(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide

C8H18N2OS2 — CID 63959512

IUPAC(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
SMILESCSCCNC(=O)[C@@H](N)CCSC
InChIInChI=1S/C8H18N2OS2/c1-12-5-3-7(9)8(11)10-4-6-13-2/h7H,3-6,9H2,1-2H3,(H,10,11)/t7-/m0/s1
InChIKeyLJDSPEMMVCXKGY-ZETCQYMHSA-N
MW222.38 g/mol
LogP0.55
Rot. Bonds7

About (2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide

(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide (PubChem CID 63959512) has the molecular formula C8H18N2OS2 and a molecular weight of 222.38 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
PubChem CID63959512
Molecular FormulaC8H18N2OS2
Molecular Weight222.38 g/mol
Exact Mass222.09
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
SMILESCSCCNC(=O)[C@@H](N)CCSC
InChIInChI=1S/C8H18N2OS2/c1-12-5-3-7(9)8(11)10-4-6-13-2/h7H,3-6,9H2,1-2H3,(H,10,11)/t7-/m0/s1
InChIKeyLJDSPEMMVCXKGY-ZETCQYMHSA-N
XLogP0.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide
CID 81432984
(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide
CID 114125345
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfanylbutyl)butanamide
CID 103796215
(2S)-2-amino-N-(4-methylpentyl)-4-methylsulfanylbutanamide
CID 61158173
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 104907974
(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide
CID 61252327
(2R)-2-amino-N-[(2S)-2-hydroxypropyl]-4-methylsulfanylbutanamide
CID 96904293
2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate
CID 102454632
(2R)-2-amino-N-(7-methyloctyl)-4-methylsulfanylbutanamide
CID 104908132
(2R)-2-amino-4-methylsulfanyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104909037
(2R)-2-amino-N-[3-(ethylamino)-3-oxopropyl]-4-methylsulfanylbutanamide
CID 104909009
(2S)-2-amino-N-[2-(diethylamino)ethyl]-4-methylsulfanylbutanamide
CID 61148645

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide (CID 63959512) is (2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide is CSCCNC(=O)[C@@H](N)CCSC.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide?
The InChIKey is LJDSPEMMVCXKGY-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H18N2OS2/c1-12-5-3-7(9)8(11)10-4-6-13-2/h7H,3-6,9H2,1-2H3,(H,10,11)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide?
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide has a molecular weight of 222.38 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide is sourced from PubChem (CID 63959512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).