(2S)-4-methylsulfanyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid

C9H14N4O3S2 — CID 104873958

IUPAC(2S)-4-methylsulfanyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)Nc1nnc(C)s1)C(=O)O
InChIInChI=1S/C9H14N4O3S2/c1-5-12-13-9(18-5)11-8(16)10-6(7(14)15)3-4-17-2/h6H,3-4H2,1-2H3,(H,14,15)(H2,10,11,13,16)/t6-/m0/s1
InChIKeyJEOCZSCAGOQKKT-LURJTMIESA-N
MW290.37 g/mol
LogP1.17
Rot. Bonds6

About (2S)-4-methylsulfanyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid

(2S)-4-methylsulfanyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid (PubChem CID 104873958) has the molecular formula C9H14N4O3S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
PubChem CID104873958
Molecular FormulaC9H14N4O3S2
Molecular Weight290.37 g/mol
Exact Mass290.05
IUPAC Name(2S)-4-methylsulfanyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)Nc1nnc(C)s1)C(=O)O
InChIInChI=1S/C9H14N4O3S2/c1-5-12-13-9(18-5)11-8(16)10-6(7(14)15)3-4-17-2/h6H,3-4H2,1-2H3,(H,14,15)(H2,10,11,13,16)/t6-/m0/s1
InChIKeyJEOCZSCAGOQKKT-LURJTMIESA-N
XLogP1.17
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid (CID 104873958) is (2S)-4-methylsulfanyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid is CSCC[C@H](NC(=O)Nc1nnc(C)s1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid?
The InChIKey is JEOCZSCAGOQKKT-LURJTMIESA-N. The full InChI is InChI=1S/C9H14N4O3S2/c1-5-12-13-9(18-5)11-8(16)10-6(7(14)15)3-4-17-2/h6H,3-4H2,1-2H3,(H,14,15)(H2,10,11,13,16)/t6-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid?
(2S)-4-methylsulfanyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid has a molecular weight of 290.37 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 104873958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).