(2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid

C11H17N3O3S2 — CID 63823624

IUPAC(2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)NCCc1cscn1)C(=O)O
InChIInChI=1S/C11H17N3O3S2/c1-18-5-3-9(10(15)16)14-11(17)12-4-2-8-6-19-7-13-8/h6-7,9H,2-5H2,1H3,(H,15,16)(H2,12,14,17)/t9-/m0/s1
InChIKeyIPQMIVJSORGPEV-VIFPVBQESA-N
MW303.41 g/mol
LogP1.19
Rot. Bonds8

About (2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid

(2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 63823624) has the molecular formula C11H17N3O3S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
PubChem CID63823624
Molecular FormulaC11H17N3O3S2
Molecular Weight303.41 g/mol
Exact Mass303.07
IUPAC Name(2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)NCCc1cscn1)C(=O)O
InChIInChI=1S/C11H17N3O3S2/c1-18-5-3-9(10(15)16)14-11(17)12-4-2-8-6-19-7-13-8/h6-7,9H,2-5H2,1H3,(H,15,16)(H2,12,14,17)/t9-/m0/s1
InChIKeyIPQMIVJSORGPEV-VIFPVBQESA-N
XLogP1.19
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid
CID 104910048
(2R)-4-methylsulfanyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 106404594
2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108891031
(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 664276
2-cyclopropyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]acetic acid
CID 63826114
(2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106420767
(2R)-5-amino-5-oxo-2-(1,3-thiazol-4-ylmethylcarbamoylamino)pentanoic acid
CID 98583925
(2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid
CID 114111841
2-cyclohexyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]acetic acid
CID 63824705
2-[2-(3-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 62313413
4-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 106038221
4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid
CID 108883076

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid (CID 63823624) is (2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid is CSCC[C@H](NC(=O)NCCc1cscn1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is IPQMIVJSORGPEV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17N3O3S2/c1-18-5-3-9(10(15)16)14-11(17)12-4-2-8-6-19-7-13-8/h6-7,9H,2-5H2,1H3,(H,15,16)(H2,12,14,17)/t9-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid?
(2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 303.41 g/mol, XLogP of 1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 63823624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).