(2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid

C10H20N2O3S — CID 64677575

IUPAC(2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CC(C)(C)N)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-10(2,11)6-8(13)12-7(9(14)15)4-5-16-3/h7H,4-6,11H2,1-3H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyFPABRFAGQGOEJN-ZETCQYMHSA-N
MW248.35 g/mol
LogP0.44
Rot. Bonds7

About (2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 64677575) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is (2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID64677575
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name(2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CC(C)(C)N)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-10(2,11)6-8(13)12-7(9(14)15)4-5-16-3/h7H,4-6,11H2,1-3H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyFPABRFAGQGOEJN-ZETCQYMHSA-N
XLogP0.44
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid
CID 64677368
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
CID 131851039
(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 104906487
2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 106097960
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
CID 170846631
CID 170846631
2-(2,2-dimethylbutanoylamino)-4-methylsulfanylbutanoic acid
CID 62680095
CID 170843089
CID 170843089
2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
CID 130455614

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid (CID 64677575) is (2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)CC(C)(C)N)C(=O)O.
What is the InChIKey of (2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is FPABRFAGQGOEJN-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-10(2,11)6-8(13)12-7(9(14)15)4-5-16-3/h7H,4-6,11H2,1-3H3,(H,12,13)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 248.35 g/mol, XLogP of 0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 64677575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).