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

C11H19N3O5S2 — CID 46882207

IUPAC(3S)-4-amino-3-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](NC(=O)CS)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C11H19N3O5S2/c1-21-3-2-6(13-8(15)5-20)11(19)14-7(10(12)18)4-9(16)17/h6-7,20H,2-5H2,1H3,(H2,12,18)(H,13,15)(H,14,19)(H,16,17)/t6-,7-/m0/s1
InChIKeyUJOWAJHFKPNLAW-BQBZGAKWSA-N
MW337.42 g/mol
LogP-1.40
Rot. Bonds10

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

(3S)-4-amino-3-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid (PubChem CID 46882207) has the molecular formula C11H19N3O5S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3S)-4-amino-3-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-3-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid
PubChem CID46882207
Molecular FormulaC11H19N3O5S2
Molecular Weight337.42 g/mol
Exact Mass337.08
IUPAC Name(3S)-4-amino-3-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](NC(=O)CS)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C11H19N3O5S2/c1-21-3-2-6(13-8(15)5-20)11(19)14-7(10(12)18)4-9(16)17/h6-7,20H,2-5H2,1H3,(H2,12,18)(H,13,15)(H,14,19)(H,16,17)/t6-,7-/m0/s1
InChIKeyUJOWAJHFKPNLAW-BQBZGAKWSA-N
XLogP-1.40
TPSA138.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 5-1.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Methionylmethionine
CID 104294
N-Succinyl Methionine
CID 448581
H-Met-met-OH
CID 6993082
Methionylasparagine
CID 333467
N-Acetyl-L-Alpha-Aspartyl-L-Methionine
CID 53377507
3-(2-tert-Butoxycarbonylamino-4-methylsulfanyl-butyrylamino)-succinamic acid
CID 13503154
Trimethionine
CID 3082062
Cysteinyl-Methionine
CID 16657136
Methionyl-Aspartate
CID 17900030
Asn-Met
CID 18218183
Aspartylcysteine
CID 18218191
Methionylcysteine
CID 18218227

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-amino-3-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid (CID 46882207) is (3S)-4-amino-3-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-amino-3-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-amino-3-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid is CSCC[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)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid?
The InChIKey is UJOWAJHFKPNLAW-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H19N3O5S2/c1-21-3-2-6(13-8(15)5-20)11(19)14-7(10(12)18)4-9(16)17/h6-7,20H,2-5H2,1H3,(H2,12,18)(H,13,15)(H,14,19)(H,16,17)/t6-,7-/m0/s1.
What are the key properties of (3S)-4-amino-3-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid?
(3S)-4-amino-3-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid has a molecular weight of 337.42 g/mol, XLogP of -1.40, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 46882207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).