(3S)-4-amino-3-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid

C11H19N3O5S — CID 46882427

IUPAC(3S)-4-amino-3-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)CS)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C11H19N3O5S/c1-5(2)9(14-7(15)4-20)11(19)13-6(10(12)18)3-8(16)17/h5-6,9,20H,3-4H2,1-2H3,(H2,12,18)(H,13,19)(H,14,15)(H,16,17)/t6-,9-/m0/s1
InChIKeyKESSZIBSBUCMAO-RCOVLWMOSA-N
MW305.36 g/mol
LogP-1.50
Rot. Bonds8

About (3S)-4-amino-3-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid

(3S)-4-amino-3-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid (PubChem CID 46882427) has the molecular formula C11H19N3O5S and a molecular weight of 305.36 g/mol. Its IUPAC name is (3S)-4-amino-3-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-3-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid
PubChem CID46882427
Molecular FormulaC11H19N3O5S
Molecular Weight305.36 g/mol
Exact Mass305.10
IUPAC Name(3S)-4-amino-3-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)CS)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C11H19N3O5S/c1-5(2)9(14-7(15)4-20)11(19)13-6(10(12)18)3-8(16)17/h5-6,9,20H,3-4H2,1-2H3,(H2,12,18)(H,13,19)(H,14,15)(H,16,17)/t6-,9-/m0/s1
InChIKeyKESSZIBSBUCMAO-RCOVLWMOSA-N
XLogP-1.50
TPSA138.59 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 5-1.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S)-4-amino-3-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methionylasparagine
CID 333467
Alitame anhydrous
CID 13362146
N-Acetyl-L-Alpha-Aspartyl-L-Methionine
CID 53377507
3-(2-tert-Butoxycarbonylamino-4-methylsulfanyl-butyrylamino)-succinamic acid
CID 13503154
Ac-Cys-Val-Asp-Ile-Asn-Asn-Asn-Cys-NH2
CID 102369413
Aspartylvaline
CID 4991131
Aspartylcysteine
CID 18218191
Cysteinyl-Asparagine
CID 18218192
Cysteinyl-valine
CID 20032849
Asp-Met
CID 21488123
Val-Asn
CID 7020201
Cys-Asn
CID 10328966

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-amino-3-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid (CID 46882427) is (3S)-4-amino-3-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-amino-3-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-amino-3-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)CS)C(=O)N[C@@H](CC(=O)O)C(N)=O.
What is the InChIKey of (3S)-4-amino-3-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid?
The InChIKey is KESSZIBSBUCMAO-RCOVLWMOSA-N. The full InChI is InChI=1S/C11H19N3O5S/c1-5(2)9(14-7(15)4-20)11(19)13-6(10(12)18)3-8(16)17/h5-6,9,20H,3-4H2,1-2H3,(H2,12,18)(H,13,19)(H,14,15)(H,16,17)/t6-,9-/m0/s1.
What are the key properties of (3S)-4-amino-3-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid?
(3S)-4-amino-3-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid has a molecular weight of 305.36 g/mol, XLogP of -1.50, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 46882427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).