(2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid

C12H18N2O3S2 — CID 104909910

IUPAC(2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)NC(C)c1cccs1)C(=O)O
InChIInChI=1S/C12H18N2O3S2/c1-8(10-4-3-6-19-10)13-12(17)14-9(11(15)16)5-7-18-2/h3-4,6,8-9H,5,7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8?,9-/m1/s1
InChIKeyIMNPWKROQHOLFE-YGPZHTELSA-N
MW302.42 g/mol
LogP2.31
Rot. Bonds7

About (2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid

(2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid (PubChem CID 104909910) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid
PubChem CID104909910
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name(2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)NC(C)c1cccs1)C(=O)O
InChIInChI=1S/C12H18N2O3S2/c1-8(10-4-3-6-19-10)13-12(17)14-9(11(15)16)5-7-18-2/h3-4,6,8-9H,5,7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8?,9-/m1/s1
InChIKeyIMNPWKROQHOLFE-YGPZHTELSA-N
XLogP2.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(carbamoylamino)-4-methylsulfanyl-N-(1-thiophen-2-ylethyl)butanamide
CID 47098781
2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 61478645
4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid
CID 63010780
(2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid
CID 61199612
2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid
CID 104686244
(2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283220
(2S)-2-hydroxy-3-(1-thiophen-2-ylethylcarbamoylamino)propanoic acid
CID 107838444
1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(1R)-1-thiophen-2-ylethyl]urea
CID 97227304
(2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
CID 107826899
4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 79487537
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61198592

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid (CID 104909910) is (2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid is CSCC[C@@H](NC(=O)NC(C)c1cccs1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid?
The InChIKey is IMNPWKROQHOLFE-YGPZHTELSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-8(10-4-3-6-19-10)13-12(17)14-9(11(15)16)5-7-18-2/h3-4,6,8-9H,5,7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8?,9-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid?
(2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid has a molecular weight of 302.42 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104909910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).