(3S)-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid

C11H19N3O5S — CID 46882732

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

About (3S)-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid

(3S)-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid (PubChem CID 46882732) has the molecular formula C11H19N3O5S and a molecular weight of 305.36 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid
PubChem CID46882732
Molecular FormulaC11H19N3O5S
Molecular Weight305.36 g/mol
Exact Mass305.10
IUPAC Name(3S)-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid
SMILESCC(C)C(NC(=O)[C@H](CC(=O)O)NC(=O)CS)C(N)=O
InChIInChI=1S/C11H19N3O5S/c1-5(2)9(10(12)18)14-11(19)6(3-8(16)17)13-7(15)4-20/h5-6,9,20H,3-4H2,1-2H3,(H2,12,18)(H,13,15)(H,14,19)(H,16,17)/t6-,9?/m0/s1
InChIKeyCEITZPMXLZGMEI-AADKRJSRSA-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-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid with MolForge

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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-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid (CID 46882732) is (3S)-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid is CC(C)C(NC(=O)[C@H](CC(=O)O)NC(=O)CS)C(N)=O.
What is the InChIKey of (3S)-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid?
The InChIKey is CEITZPMXLZGMEI-AADKRJSRSA-N. The full InChI is InChI=1S/C11H19N3O5S/c1-5(2)9(10(12)18)14-11(19)6(3-8(16)17)13-7(15)4-20/h5-6,9,20H,3-4H2,1-2H3,(H2,12,18)(H,13,15)(H,14,19)(H,16,17)/t6-,9?/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid?
(3S)-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic 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-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 46882732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).