(2S)-2-[(3-acetamidosulfanyl-2-methylpropanoyl)amino]-4-amino-4-oxobutanoic acid

C10H17N3O5S — CID 57208651

IUPAC(2S)-2-[(3-acetamidosulfanyl-2-methylpropanoyl)amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)NSCC(C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C10H17N3O5S/c1-5(4-19-13-6(2)14)9(16)12-7(10(17)18)3-8(11)15/h5,7H,3-4H2,1-2H3,(H2,11,15)(H,12,16)(H,13,14)(H,17,18)/t5?,7-/m0/s1
InChIKeyHQSADOBUBQJACH-MSZQBOFLSA-N
MW291.33 g/mol
LogP-1.15
Rot. Bonds8

About (2S)-2-[(3-acetamidosulfanyl-2-methylpropanoyl)amino]-4-amino-4-oxobutanoic acid

(2S)-2-[(3-acetamidosulfanyl-2-methylpropanoyl)amino]-4-amino-4-oxobutanoic acid (PubChem CID 57208651) has the molecular formula C10H17N3O5S and a molecular weight of 291.33 g/mol. Its IUPAC name is (2S)-2-[(3-acetamidosulfanyl-2-methylpropanoyl)amino]-4-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-acetamidosulfanyl-2-methylpropanoyl)amino]-4-amino-4-oxobutanoic acid
PubChem CID57208651
Molecular FormulaC10H17N3O5S
Molecular Weight291.33 g/mol
Exact Mass291.09
IUPAC Name(2S)-2-[(3-acetamidosulfanyl-2-methylpropanoyl)amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)NSCC(C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C10H17N3O5S/c1-5(4-19-13-6(2)14)9(16)12-7(10(17)18)3-8(11)15/h5,7H,3-4H2,1-2H3,(H2,11,15)(H,12,16)(H,13,14)(H,17,18)/t5?,7-/m0/s1
InChIKeyHQSADOBUBQJACH-MSZQBOFLSA-N
XLogP-1.15
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3-acetamidosulfanyl-2-methylpropanoyl)amino]-4-amino-4-oxobutanoic acid with MolForge

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Related Compounds

4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid
CID 79202743
(2R)-4-amino-2-(2-methoxypropanoylamino)-4-oxobutanoic acid
CID 107821565
4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 61156639
(2R)-4-amino-2-(2-methylpentanoylamino)-4-oxobutanoic acid
CID 107821489
4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 104517415
4-amino-2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-oxobutanoic acid
CID 55123175
(2S)-4-amino-2-[(3-amino-2-methylbutanoyl)amino]-4-oxobutanoic acid
CID 107824629
4-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18233436
(2R)-4-amino-2-[[(2S)-2-aminobutanoyl]amino]-4-oxobutanoic acid
CID 103870339
(2S)-4-amino-2-[[(2R)-2-aminobutanoyl]amino]-4-oxobutanoic acid
CID 103870179
(2R)-4-amino-2-(2-aminobutanoylamino)-4-oxobutanoic acid
CID 103870245
4-amino-2-[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
CID 22652083

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-acetamidosulfanyl-2-methylpropanoyl)amino]-4-amino-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(3-acetamidosulfanyl-2-methylpropanoyl)amino]-4-amino-4-oxobutanoic acid (CID 57208651) is (2S)-2-[(3-acetamidosulfanyl-2-methylpropanoyl)amino]-4-amino-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(3-acetamidosulfanyl-2-methylpropanoyl)amino]-4-amino-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(3-acetamidosulfanyl-2-methylpropanoyl)amino]-4-amino-4-oxobutanoic acid is CC(=O)NSCC(C)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[(3-acetamidosulfanyl-2-methylpropanoyl)amino]-4-amino-4-oxobutanoic acid?
The InChIKey is HQSADOBUBQJACH-MSZQBOFLSA-N. The full InChI is InChI=1S/C10H17N3O5S/c1-5(4-19-13-6(2)14)9(16)12-7(10(17)18)3-8(11)15/h5,7H,3-4H2,1-2H3,(H2,11,15)(H,12,16)(H,13,14)(H,17,18)/t5?,7-/m0/s1.
What are the key properties of (2S)-2-[(3-acetamidosulfanyl-2-methylpropanoyl)amino]-4-amino-4-oxobutanoic acid?
(2S)-2-[(3-acetamidosulfanyl-2-methylpropanoyl)amino]-4-amino-4-oxobutanoic acid has a molecular weight of 291.33 g/mol, XLogP of -1.15, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-acetamidosulfanyl-2-methylpropanoyl)amino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 57208651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).