(2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid

C11H22N2O3S2 — CID 153320606

IUPAC(2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C11H22N2O3S2/c1-3-18-7-4-8(12)10(14)13-9(11(15)16)5-6-17-2/h8-9H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChIKeyFOHVGSHYVKWDEE-IUCAKERBSA-N
MW294.44 g/mol
LogP0.78
Rot. Bonds10

About (2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 153320606) has the molecular formula C11H22N2O3S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID153320606
Molecular FormulaC11H22N2O3S2
Molecular Weight294.44 g/mol
Exact Mass294.11
IUPAC Name(2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C11H22N2O3S2/c1-3-18-7-4-8(12)10(14)13-9(11(15)16)5-6-17-2/h8-9H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChIKeyFOHVGSHYVKWDEE-IUCAKERBSA-N
XLogP0.78
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(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
(2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 107570768
(2R)-2-[[(2R)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 107570769
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 107565129
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 61159666
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107824859
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456990
3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18311751
2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18222899
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107824186
2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 19999530

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 153320606) is (2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid is CCSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is FOHVGSHYVKWDEE-IUCAKERBSA-N. The full InChI is InChI=1S/C11H22N2O3S2/c1-3-18-7-4-8(12)10(14)13-9(11(15)16)5-6-17-2/h8-9H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 294.44 g/mol, XLogP of 0.78, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 153320606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).