(2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid

C11H16N2O3S2 — CID 664979

IUPAC(2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
SMILESCSCC[C@H](NC(=O)NCc1cccs1)C(=O)O
InChIInChI=1S/C11H16N2O3S2/c1-17-6-4-9(10(14)15)13-11(16)12-7-8-3-2-5-18-8/h2-3,5,9H,4,6-7H2,1H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1
InChIKeyBELLNWUPPSMODH-VIFPVBQESA-N
MW288.39 g/mol
LogP1.75
Rot. Bonds7

About (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid

(2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid (PubChem CID 664979) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
PubChem CID664979
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Name(2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
SMILESCSCC[C@H](NC(=O)NCc1cccs1)C(=O)O
InChIInChI=1S/C11H16N2O3S2/c1-17-6-4-9(10(14)15)13-11(16)12-7-8-3-2-5-18-8/h2-3,5,9H,4,6-7H2,1H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1
InChIKeyBELLNWUPPSMODH-VIFPVBQESA-N
XLogP1.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

CID 98151
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CID 663465
CID 663465
CID 664365
CID 664365
CID 5389745
CID 5389745
CID 40542948
CID 40542948
CID 663481
CID 663481
CID 663927
CID 663927
CID 664318
CID 664318
CID 773746
CID 773746
CID 42930597
CID 42930597
CID 686595
CID 686595
CID 4642110
CID 4642110

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid (CID 664979) is (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid is CSCC[C@H](NC(=O)NCc1cccs1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is BELLNWUPPSMODH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-17-6-4-9(10(14)15)13-11(16)12-7-8-3-2-5-18-8/h2-3,5,9H,4,6-7H2,1H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 664979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).