(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid

C12H22N2O4S2 — CID 161310625

IUPAC(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C12H22N2O4S2/c1-8(15)13-9(4-6-19-2)11(16)14-10(12(17)18)5-7-20-3/h9-10H,4-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t9?,10-/m0/s1
InChIKeyVIVKXFPMQBCQAC-AXDSSHIGSA-N
MW322.45 g/mol
LogP0.57
Rot. Bonds10

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

(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 161310625) has the molecular formula C12H22N2O4S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID161310625
Molecular FormulaC12H22N2O4S2
Molecular Weight322.45 g/mol
Exact Mass322.10
IUPAC Name(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C12H22N2O4S2/c1-8(15)13-9(4-6-19-2)11(16)14-10(12(17)18)5-7-20-3/h9-10H,4-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t9?,10-/m0/s1
InChIKeyVIVKXFPMQBCQAC-AXDSSHIGSA-N
XLogP0.57
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
CID 170843089
CID 170843089
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 5273301
2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid
CID 4105432
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 133109042
(2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid
CID 87569304
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 171771003
(2R)-2-[(2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 103513482
(2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107822215
(2R)-5-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 107829909

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid (CID 161310625) is (2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VIVKXFPMQBCQAC-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H22N2O4S2/c1-8(15)13-9(4-6-19-2)11(16)14-10(12(17)18)5-7-20-3/h9-10H,4-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 322.45 g/mol, XLogP of 0.57, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 161310625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).