(2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid

C12H24N2O5S2 — CID 87569304

IUPAC(2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid
SMILESCSCCC(N)C(=O)O.CSCC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C7H13NO3S.C5H11NO2S/c1-5(9)8-6(7(10)11)3-4-12-2;1-9-3-2-4(6)5(7)8/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11);4H,2-3,6H2,1H3,(H,7,8)/t6-;/m0./s1
InChIKeySUTTWNQTIKMQSR-RGMNGODLSA-N
MW340.47 g/mol
LogP0.48
Rot. Bonds9

About (2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid

(2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid (PubChem CID 87569304) has the molecular formula C12H24N2O5S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid
PubChem CID87569304
Molecular FormulaC12H24N2O5S2
Molecular Weight340.47 g/mol
Exact Mass340.11
IUPAC Name(2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid
SMILESCSCCC(N)C(=O)O.CSCC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C7H13NO3S.C5H11NO2S/c1-5(9)8-6(7(10)11)3-4-12-2;1-9-3-2-4(6)5(7)8/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11);4H,2-3,6H2,1H3,(H,7,8)/t6-;/m0./s1
InChIKeySUTTWNQTIKMQSR-RGMNGODLSA-N
XLogP0.48
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
CID 170843089
CID 170843089
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 88820578
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
2-amino-4-methylsulfanylbutanoic acid
CID 876
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 133109042
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid (CID 87569304) is (2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid is CSCCC(N)C(=O)O.CSCC[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid?
The InChIKey is SUTTWNQTIKMQSR-RGMNGODLSA-N. The full InChI is InChI=1S/C7H13NO3S.C5H11NO2S/c1-5(9)8-6(7(10)11)3-4-12-2;1-9-3-2-4(6)5(7)8/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11);4H,2-3,6H2,1H3,(H,7,8)/t6-;/m0./s1.
What are the key properties of (2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid?
(2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid has a molecular weight of 340.47 g/mol, XLogP of 0.48, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 87569304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).