[(1R)-1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]boronic acid

C7H17BN2O3S — CID 74765781

IUPAC[(1R)-1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]boronic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](C)B(O)O
InChIInChI=1S/C7H17BN2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6,12-13H,3-4,9H2,1-2H3,(H,10,11)/t5-,6-/m0/s1
InChIKeyQZJBAYMFPAFUEH-WDSKDSINSA-N
MW220.10 g/mol
LogP-1.42
Rot. Bonds6

About [(1R)-1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]boronic acid

[(1R)-1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]boronic acid (PubChem CID 74765781) has the molecular formula C7H17BN2O3S and a molecular weight of 220.10 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]boronic acid
PubChem CID74765781
Molecular FormulaC7H17BN2O3S
Molecular Weight220.10 g/mol
Exact Mass220.11
IUPAC Name[(1R)-1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]boronic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](C)B(O)O
InChIInChI=1S/C7H17BN2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6,12-13H,3-4,9H2,1-2H3,(H,10,11)/t5-,6-/m0/s1
InChIKeyQZJBAYMFPAFUEH-WDSKDSINSA-N
XLogP-1.42
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.10
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(3,3-dimethylbutan-2-yl)-4-methylsulfanylbutanamide
CID 103832925
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 88820578
(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 133109042
(2S)-2-amino-N-(6-methylheptan-2-yl)-4-methylsulfanylbutanamide
CID 61253857
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 61159666
(2R)-2-amino-N-[1-(dimethylamino)propan-2-yl]-4-methylsulfanylbutanamide
CID 104908942
(2S)-2-amino-N-(6-methylheptan-2-yl)-4-methylsulfanylbutanamide;hydrochloride
CID 119262982
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107824859
(2S)-2-amino-4-methylsulfanyl-N-pent-4-yn-2-ylbutanamide
CID 103950389
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 107565129
(2R)-2-amino-N-(1-hydroxy-4-methylpentan-3-yl)-4-methylsulfanylbutanamide
CID 106349776
(2R)-2-amino-4-methylsulfanyl-N-(1-methylsulfanylbutan-2-yl)butanamide
CID 104909088

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]boronic acid (CID 74765781) is [(1R)-1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]boronic acid is CSCC[C@H](N)C(=O)N[C@@H](C)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]boronic acid?
The InChIKey is QZJBAYMFPAFUEH-WDSKDSINSA-N. The full InChI is InChI=1S/C7H17BN2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6,12-13H,3-4,9H2,1-2H3,(H,10,11)/t5-,6-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]boronic acid?
[(1R)-1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]boronic acid has a molecular weight of 220.10 g/mol, XLogP of -1.42, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 74765781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).