(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C14H25N3O6S2 — CID 145454513

IUPAC(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIInChI=1S/C14H25N3O6S2/c1-24-5-3-9(16-12(20)8(15)7-11(18)19)13(21)17-10(14(22)23)4-6-25-2/h8-10H,3-7,15H2,1-2H3,(H,16,20)(H,17,21)(H,18,19)(H,22,23)/t8-,9-,10-/m0/s1
InChIKeyWDMNFNXKGSLIOB-GUBZILKMSA-N
MW395.50 g/mol
LogP-0.65
Rot. Bonds13

About (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 145454513) has the molecular formula C14H25N3O6S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID145454513
Molecular FormulaC14H25N3O6S2
Molecular Weight395.50 g/mol
Exact Mass395.12
IUPAC Name(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIInChI=1S/C14H25N3O6S2/c1-24-5-3-9(16-12(20)8(15)7-11(18)19)13(21)17-10(14(22)23)4-6-25-2/h8-10H,3-7,15H2,1-2H3,(H,16,20)(H,17,21)(H,18,19)(H,22,23)/t8-,9-,10-/m0/s1
InChIKeyWDMNFNXKGSLIOB-GUBZILKMSA-N
XLogP-0.65
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 5-0.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

Methionylmethionine
CID 104294
Methionylalanine
CID 14878381
L-Methionyl-L-alanine
CID 7009581
N-Succinyl Methionine
CID 448581
N-formylmethionylalanine
CID 4363
H-Met-met-OH
CID 6993082
Methionylasparagine
CID 333467
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)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 145454513) is (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is WDMNFNXKGSLIOB-GUBZILKMSA-N. The full InChI is InChI=1S/C14H25N3O6S2/c1-24-5-3-9(16-12(20)8(15)7-11(18)19)13(21)17-10(14(22)23)4-6-25-2/h8-10H,3-7,15H2,1-2H3,(H,16,20)(H,17,21)(H,18,19)(H,22,23)/t8-,9-,10-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 395.50 g/mol, XLogP of -0.65, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145454513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).