(2S)-2-[[(2S)-2-(methylamino)propanethioyl]amino]-4-methylsulfanylbutanamide

C9H19N3OS2 — CID 155137513

IUPAC(2S)-2-[[(2S)-2-(methylamino)propanethioyl]amino]-4-methylsulfanylbutanamide
SMILESCN[C@@H](C)C(=S)N[C@@H](CCSC)C(N)=O
InChIInChI=1S/C9H19N3OS2/c1-6(11-2)9(14)12-7(8(10)13)4-5-15-3/h6-7,11H,4-5H2,1-3H3,(H2,10,13)(H,12,14)/t6-,7-/m0/s1
InChIKeyGIGXVIJPJLAGQH-BQBZGAKWSA-N
MW249.40 g/mol
LogP0.12
Rot. Bonds7

About (2S)-2-[[(2S)-2-(methylamino)propanethioyl]amino]-4-methylsulfanylbutanamide

(2S)-2-[[(2S)-2-(methylamino)propanethioyl]amino]-4-methylsulfanylbutanamide (PubChem CID 155137513) has the molecular formula C9H19N3OS2 and a molecular weight of 249.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(methylamino)propanethioyl]amino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(methylamino)propanethioyl]amino]-4-methylsulfanylbutanamide
PubChem CID155137513
Molecular FormulaC9H19N3OS2
Molecular Weight249.40 g/mol
Exact Mass249.10
IUPAC Name(2S)-2-[[(2S)-2-(methylamino)propanethioyl]amino]-4-methylsulfanylbutanamide
SMILESCN[C@@H](C)C(=S)N[C@@H](CCSC)C(N)=O
InChIInChI=1S/C9H19N3OS2/c1-6(11-2)9(14)12-7(8(10)13)4-5-15-3/h6-7,11H,4-5H2,1-3H3,(H2,10,13)(H,12,14)/t6-,7-/m0/s1
InChIKeyGIGXVIJPJLAGQH-BQBZGAKWSA-N
XLogP0.12
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide;dihydrochloride
CID 88741441
4-methylsulfanyl-2-(2-sulfanylethylamino)butanamide
CID 23177233
[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]methylphosphonic acid
CID 75241670
(2S)-N-[(2S)-1-amino-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(methylamino)propanamide
CID 155137335
2-(methylamino)-3-methylsulfanylpropanamide
CID 54146412
2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 54960068
(2S)-4-methylsulfanyl-2-(trifluoromethylsulfonylamino)butanamide
CID 22088496
2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid
CID 71572902
(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-4-methylpentanamide
CID 58731498

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(methylamino)propanethioyl]amino]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(methylamino)propanethioyl]amino]-4-methylsulfanylbutanamide (CID 155137513) is (2S)-2-[[(2S)-2-(methylamino)propanethioyl]amino]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(methylamino)propanethioyl]amino]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(methylamino)propanethioyl]amino]-4-methylsulfanylbutanamide is CN[C@@H](C)C(=S)N[C@@H](CCSC)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-(methylamino)propanethioyl]amino]-4-methylsulfanylbutanamide?
The InChIKey is GIGXVIJPJLAGQH-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H19N3OS2/c1-6(11-2)9(14)12-7(8(10)13)4-5-15-3/h6-7,11H,4-5H2,1-3H3,(H2,10,13)(H,12,14)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(methylamino)propanethioyl]amino]-4-methylsulfanylbutanamide?
(2S)-2-[[(2S)-2-(methylamino)propanethioyl]amino]-4-methylsulfanylbutanamide has a molecular weight of 249.40 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(methylamino)propanethioyl]amino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 155137513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).