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

C9H17N3O4S — CID 22798687

IUPAC(3S)-4-amino-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C9H17N3O4S/c1-17-3-2-5(10)9(16)12-6(8(11)15)4-7(13)14/h5-6H,2-4,10H2,1H3,(H2,11,15)(H,12,16)(H,13,14)/t5-,6-/m0/s1
InChIKeyGKVBTSQGDWSFTN-WDSKDSINSA-N
MW263.32 g/mol
LogP-1.49
Rot. Bonds8

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

(3S)-4-amino-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 22798687) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is (3S)-4-amino-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
PubChem CID22798687
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC Name(3S)-4-amino-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C9H17N3O4S/c1-17-3-2-5(10)9(16)12-6(8(11)15)4-7(13)14/h5-6H,2-4,10H2,1H3,(H2,11,15)(H,12,16)(H,13,14)/t5-,6-/m0/s1
InChIKeyGKVBTSQGDWSFTN-WDSKDSINSA-N
XLogP-1.49
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

Methionylmethionine
CID 104294
Methionylalanine
CID 14878381
L-Methionyl-L-alanine
CID 7009581
N-Succinyl Methionine
CID 448581
H-Met-met-OH
CID 6993082
Methionylasparagine
CID 333467
Alitame anhydrous
CID 13362146
N-Acetyl-L-Alpha-Aspartyl-L-Methionine
CID 53377507
H-Met-gly-gly-OH
CID 7019095
3-(2-tert-Butoxycarbonylamino-4-methylsulfanyl-butyrylamino)-succinamic acid
CID 13503154
Trimethionine
CID 3082062
Alanyl-methionine
CID 85744

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-amino-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (CID 22798687) is (3S)-4-amino-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-amino-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-amino-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is CSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(N)=O.
What is the InChIKey of (3S)-4-amino-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is GKVBTSQGDWSFTN-WDSKDSINSA-N. The full InChI is InChI=1S/C9H17N3O4S/c1-17-3-2-5(10)9(16)12-6(8(11)15)4-7(13)14/h5-6H,2-4,10H2,1H3,(H2,11,15)(H,12,16)(H,13,14)/t5-,6-/m0/s1.
What are the key properties of (3S)-4-amino-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?
(3S)-4-amino-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 263.32 g/mol, XLogP of -1.49, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22798687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).