(2S)-N-[(2S)-1-amino-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(methylamino)propanamide

C9H21N3O2S — CID 155137335

IUPAC(2S)-N-[(2S)-1-amino-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCSC)C(N)O
InChIInChI=1S/C9H21N3O2S/c1-6(11-2)9(14)12-7(8(10)13)4-5-15-3/h6-8,11,13H,4-5,10H2,1-3H3,(H,12,14)/t6-,7-,8?/m0/s1
InChIKeyQGOBQXDUYVTOFN-WPZUCAASSA-N
MW235.35 g/mol
LogP-0.89
Rot. Bonds7

About (2S)-N-[(2S)-1-amino-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-amino-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(methylamino)propanamide (PubChem CID 155137335) has the molecular formula C9H21N3O2S and a molecular weight of 235.35 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(methylamino)propanamide
PubChem CID155137335
Molecular FormulaC9H21N3O2S
Molecular Weight235.35 g/mol
Exact Mass235.14
IUPAC Name(2S)-N-[(2S)-1-amino-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCSC)C(N)O
InChIInChI=1S/C9H21N3O2S/c1-6(11-2)9(14)12-7(8(10)13)4-5-15-3/h6-8,11,13H,4-5,10H2,1-3H3,(H,12,14)/t6-,7-,8?/m0/s1
InChIKeyQGOBQXDUYVTOFN-WPZUCAASSA-N
XLogP-0.89
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-(methylamino)-5-methylsulfanylpentanoic acid
CID 20660327
(2R)-2-amino-N-(1-hydroxy-4-methylpentan-3-yl)-4-methylsulfanylbutanamide
CID 106349776
(2S)-2-[[(2S)-2-(methylamino)propanethioyl]amino]-4-methylsulfanylbutanamide
CID 155137513
(2S)-N-butan-2-yl-2-(methylamino)propanamide
CID 130563801
(2R)-2-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-methylsulfanylbutanamide
CID 104908600
(2S)-2-amino-N-(6-methylheptan-2-yl)-4-methylsulfanylbutanamide
CID 61253857
2-[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoylamino]propanoic acid
CID 18237338
(2S)-2-amino-N-(6-methylheptan-2-yl)-4-methylsulfanylbutanamide;hydrochloride
CID 119262982
(2R)-2-amino-N-[(2S)-2-hydroxypropyl]-4-methylsulfanylbutanamide
CID 96904293
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246519
2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoic acid
CID 5070257
[(1R)-1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]boronic acid
CID 74765781

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(methylamino)propanamide (CID 155137335) is (2S)-N-[(2S)-1-amino-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H](CCSC)C(N)O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is QGOBQXDUYVTOFN-WPZUCAASSA-N. The full InChI is InChI=1S/C9H21N3O2S/c1-6(11-2)9(14)12-7(8(10)13)4-5-15-3/h6-8,11,13H,4-5,10H2,1-3H3,(H,12,14)/t6-,7-,8?/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-1-amino-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 235.35 g/mol, XLogP of -0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 155137335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).