(2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid

C11H14N2O5S — CID 63304895

IUPAC(2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCc1cccs1)C(=O)O
InChIInChI=1S/C11H14N2O5S/c1-18-9(14)5-8(10(15)16)13-11(17)12-6-7-3-2-4-19-7/h2-4,8H,5-6H2,1H3,(H,15,16)(H2,12,13,17)/t8-/m0/s1
InChIKeyCXKILDHYRXANEP-QMMMGPOBSA-N
MW286.31 g/mol
LogP0.56
Rot. Bonds6

About (2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid

(2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid (PubChem CID 63304895) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
PubChem CID63304895
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name(2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCc1cccs1)C(=O)O
InChIInChI=1S/C11H14N2O5S/c1-18-9(14)5-8(10(15)16)13-11(17)12-6-7-3-2-4-19-7/h2-4,8H,5-6H2,1H3,(H,15,16)(H2,12,13,17)/t8-/m0/s1
InChIKeyCXKILDHYRXANEP-QMMMGPOBSA-N
XLogP0.56
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 80757322
(2R)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 26896563
(2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63304824
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
methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate
CID 663465
(2R)-2-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)acetic acid
CID 61194297
1-(thiophen-2-ylmethyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 45497246
2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 80540659
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid
CID 63305115
methyl 3-hydroxy-4-(thiophen-2-ylmethylamino)butanoate
CID 115123322
1-(1-cyclopropylethyl)-3-(thiophen-2-ylmethyl)urea
CID 47125498

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid (CID 63304895) is (2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid is COC(=O)C[C@H](NC(=O)NCc1cccs1)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is CXKILDHYRXANEP-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-18-9(14)5-8(10(15)16)13-11(17)12-6-7-3-2-4-19-7/h2-4,8H,5-6H2,1H3,(H,15,16)(H2,12,13,17)/t8-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
(2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 286.31 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 63304895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).