(2R)-4-methylsulfanyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid

C10H15N3O4S2 — CID 114181716

IUPAC(2R)-4-methylsulfanyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCSCC[C@@H](NC(=O)NCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H15N3O4S2/c1-18-3-2-7(8(14)15)13-9(16)11-4-6-5-19-10(17)12-6/h5,7H,2-4H2,1H3,(H,12,17)(H,14,15)(H2,11,13,16)/t7-/m1/s1
InChIKeyINXBFAUNJOUQNK-SSDOTTSWSA-N
MW305.38 g/mol
LogP0.44
Rot. Bonds7

About (2R)-4-methylsulfanyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid

(2R)-4-methylsulfanyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid (PubChem CID 114181716) has the molecular formula C10H15N3O4S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
PubChem CID114181716
Molecular FormulaC10H15N3O4S2
Molecular Weight305.38 g/mol
Exact Mass305.05
IUPAC Name(2R)-4-methylsulfanyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCSCC[C@@H](NC(=O)NCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H15N3O4S2/c1-18-3-2-7(8(14)15)13-9(16)11-4-6-5-19-10(17)12-6/h5,7H,2-4H2,1H3,(H,12,17)(H,14,15)(H2,11,13,16)/t7-/m1/s1
InChIKeyINXBFAUNJOUQNK-SSDOTTSWSA-N
XLogP0.44
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-4-methylsulfanyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid with MolForge

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Related Compounds

2-methyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid
CID 106382835
3-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 106382853
2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid
CID 106382868
(2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid
CID 104910048
(2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid
CID 114111841
(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 105419519
(2R)-4-methylsulfanyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421210
4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364544
(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 29030929
2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106861975
2,2,3-trimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
CID 106382833
(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 664276

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid (CID 114181716) is (2R)-4-methylsulfanyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid is CSCC[C@@H](NC(=O)NCc1csc(=O)[nH]1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is INXBFAUNJOUQNK-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H15N3O4S2/c1-18-3-2-7(8(14)15)13-9(16)11-4-6-5-19-10(17)12-6/h5,7H,2-4H2,1H3,(H,12,17)(H,14,15)(H2,11,13,16)/t7-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid?
(2R)-4-methylsulfanyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 305.38 g/mol, XLogP of 0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 114181716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).