(2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid

C10H17N5O3S — CID 106283220

IUPAC(2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)NC(C)c1ncn[nH]1)C(=O)O
InChIInChI=1S/C10H17N5O3S/c1-6(8-11-5-12-15-8)13-10(18)14-7(9(16)17)3-4-19-2/h5-7H,3-4H2,1-2H3,(H,16,17)(H,11,12,15)(H2,13,14,18)/t6?,7-/m0/s1
InChIKeyRPNAIDJNYPKCTC-MLWJPKLSSA-N
MW287.35 g/mol
LogP0.37
Rot. Bonds7

About (2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid

(2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 106283220) has the molecular formula C10H17N5O3S and a molecular weight of 287.35 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
PubChem CID106283220
Molecular FormulaC10H17N5O3S
Molecular Weight287.35 g/mol
Exact Mass287.11
IUPAC Name(2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)NC(C)c1ncn[nH]1)C(=O)O
InChIInChI=1S/C10H17N5O3S/c1-6(8-11-5-12-15-8)13-10(18)14-7(9(16)17)3-4-19-2/h5-7H,3-4H2,1-2H3,(H,16,17)(H,11,12,15)(H2,13,14,18)/t6?,7-/m0/s1
InChIKeyRPNAIDJNYPKCTC-MLWJPKLSSA-N
XLogP0.37
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic 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

(2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106283393
3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283360
(2S)-3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283416
(2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid
CID 104909910
2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 61478645
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767
2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283453
2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283197
2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid
CID 106283363
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283266

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid (CID 106283220) is (2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid is CSCC[C@H](NC(=O)NC(C)c1ncn[nH]1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is RPNAIDJNYPKCTC-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H17N5O3S/c1-6(8-11-5-12-15-8)13-10(18)14-7(9(16)17)3-4-19-2/h5-7H,3-4H2,1-2H3,(H,16,17)(H,11,12,15)(H2,13,14,18)/t6?,7-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid?
(2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 287.35 g/mol, XLogP of 0.37, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 106283220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).