methyl (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate

C12H18N2O3S2 — CID 663481

IUPACmethyl (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)NCc1cccs1
InChIInChI=1S/C12H18N2O3S2/c1-17-11(15)10(5-7-18-2)14-12(16)13-8-9-4-3-6-19-9/h3-4,6,10H,5,7-8H2,1-2H3,(H2,13,14,16)/t10-/m0/s1
InChIKeyNYXUHNBVBSSVSF-JTQLQIEISA-N
MW302.42 g/mol
LogP1.84
Rot. Bonds7

About methyl (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate

methyl (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate (PubChem CID 663481) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate
PubChem CID663481
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Namemethyl (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)NCc1cccs1
InChIInChI=1S/C12H18N2O3S2/c1-17-11(15)10(5-7-18-2)14-12(16)13-8-9-4-3-6-19-9/h3-4,6,10H,5,7-8H2,1-2H3,(H2,13,14,16)/t10-/m0/s1
InChIKeyNYXUHNBVBSSVSF-JTQLQIEISA-N
XLogP1.84
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (2S)-2-(carbamoylamino)propanoate
CID 2448225
methyl N-[(thiophen-2-ylmethyl)carbamoyl]-L-valinate
CID 663465
N-[(thiophen-2-ylmethyl)carbamoyl]-L-valine
CID 664365
Ethyl 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetate
CID 5207529
N-[(thiophen-2-ylmethyl)carbamoyl]-L-alanine
CID 5389745
[2-[Methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(carbamoylamino)acetate
CID 2554358
ethyl N-{[cyclopentyl(thien-2-ylmethyl)amino]carbonothioyl}glycinate
CID 3291314
L-Cysteine, N-(2-thienylcarbonyl)-, methyl ester
CID 3042859
(2S,3R)-methyl 3-methyl-2-(3-(thiophen-2-ylmethyl)ureido)pentanoate
CID 663927
(2S,3R)-3-methyl-2-(3-(thiophen-2-ylmethyl)ureido)pentanoic acid
CID 664318
N-[(thiophen-2-ylmethyl)carbamoyl]-L-methionine
CID 664979
methyl (2S)-2-(thiophene-2-carbonylamino)propanoate
CID 22212224

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate?
The IUPAC name of methyl (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate (CID 663481) is methyl (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate.
What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate?
The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate is COC(=O)[C@H](CCSC)NC(=O)NCc1cccs1.
What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate?
The InChIKey is NYXUHNBVBSSVSF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-17-11(15)10(5-7-18-2)14-12(16)13-8-9-4-3-6-19-9/h3-4,6,10H,5,7-8H2,1-2H3,(H2,13,14,16)/t10-/m0/s1.
What are the key properties of methyl (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate?
methyl (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate has a molecular weight of 302.42 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methylsulfanyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate is sourced from PubChem (CID 663481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).