methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate

C12H18N2O3S — CID 663465

IUPACmethyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)NCc1cccs1)C(C)C
InChIInChI=1S/C12H18N2O3S/c1-8(2)10(11(15)17-3)14-12(16)13-7-9-5-4-6-18-9/h4-6,8,10H,7H2,1-3H3,(H2,13,14,16)/t10-/m0/s1
InChIKeyNIXRZICGPKSOFH-JTQLQIEISA-N
MW270.35 g/mol
LogP1.74
Rot. Bonds5

About methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate

methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate (PubChem CID 663465) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate
PubChem CID663465
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Namemethyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)NCc1cccs1)C(C)C
InChIInChI=1S/C12H18N2O3S/c1-8(2)10(11(15)17-3)14-12(16)13-7-9-5-4-6-18-9/h4-6,8,10H,7H2,1-3H3,(H2,13,14,16)/t10-/m0/s1
InChIKeyNIXRZICGPKSOFH-JTQLQIEISA-N
XLogP1.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-1-methoxypropan-2-yl]-3-(thiophen-2-ylmethyl)urea
CID 94744411
(2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 104965843
1-(thiophen-2-ylmethyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 45497246
methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
1-(1-cyclopropylethyl)-3-(thiophen-2-ylmethyl)urea
CID 47125498
(2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 63304895
methyl 2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoate
CID 4043344
2-(hydroxymethyl)-3-methyl-N-(thiophen-2-ylmethyl)butanamide
CID 115187274
1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea
CID 110706923
(2S,3S)-2-amino-3-methyl-N-(thiophen-2-ylmethyl)pentanamide
CID 42307464
(2R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 80757322
methyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate
CID 3741090

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate (CID 663465) is methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate is COC(=O)[C@@H](NC(=O)NCc1cccs1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate?
The InChIKey is NIXRZICGPKSOFH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8(2)10(11(15)17-3)14-12(16)13-7-9-5-4-6-18-9/h4-6,8,10H,7H2,1-3H3,(H2,13,14,16)/t10-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate?
methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate has a molecular weight of 270.35 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate is sourced from PubChem (CID 663465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).