(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid

C11H20N2O5S2 — CID 86734237

IUPAC(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N[C@@H](CCSC)C(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O5S2/c1-19-5-3-7(9(14)15)12-11(18)13-8(10(16)17)4-6-20-2/h7-8H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H2,12,13,18)/t7-,8-/m0/s1
InChIKeyGOTNZKWBVQQOOD-YUMQZZPRSA-N
MW324.42 g/mol
LogP0.70
Rot. Bonds10

About (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 86734237) has the molecular formula C11H20N2O5S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID86734237
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N[C@@H](CCSC)C(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O5S2/c1-19-5-3-7(9(14)15)12-11(18)13-8(10(16)17)4-6-20-2/h7-8H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H2,12,13,18)/t7-,8-/m0/s1
InChIKeyGOTNZKWBVQQOOD-YUMQZZPRSA-N
XLogP0.70
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-4-methylsulfanylbutanoic 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

Methionylmethionine
CID 104294
S-(L-2-(Acetylamino)-2-carboxyethyl)-L-homocysteine
CID 152314
(2S)-2-(carbamoylamino)-4-(methylsulfanyl)butanoic acid
CID 1745308
N-Carbamyl-D-Methionine
CID 448878
(S)-2-(3-Cyclopentyl-ureido)-4-methylsulfanyl-butyric acid
CID 2014915
H-Met-met-OH
CID 6993082
N-(Aminocarbonyl)methionine
CID 121697
N-Carboxymethionine
CID 17753927
(S)-2-(3-sec-Butyl-ureido)-4-methylsulfanyl-butyric acid methyl ester
CID 9551864
(R)-2-(3-Cyclopropyl-ureido)-4-methylsulfanyl-butyric acid methyl ester
CID 2021513
Trimethionine
CID 3082062
Alanyl-methionine
CID 85744

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid (CID 86734237) is (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)N[C@@H](CCSC)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is GOTNZKWBVQQOOD-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H20N2O5S2/c1-19-5-3-7(9(14)15)12-11(18)13-8(10(16)17)4-6-20-2/h7-8H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H2,12,13,18)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 324.42 g/mol, XLogP of 0.70, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 86734237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).