(2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid

C11H20N2O5S — CID 55002285

IUPAC(2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOC(=O)CCN(C)C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-13(6-4-9(14)18-2)11(17)12-8(10(15)16)5-7-19-3/h8H,4-7H2,1-3H3,(H,12,17)(H,15,16)/t8-/m0/s1
InChIKeyXRRYQZAZNQXFBM-QMMMGPOBSA-N
MW292.36 g/mol
LogP0.40
Rot. Bonds8

About (2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 55002285) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is (2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID55002285
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name(2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOC(=O)CCN(C)C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-13(6-4-9(14)18-2)11(17)12-8(10(15)16)5-7-19-3/h8H,4-7H2,1-3H3,(H,12,17)(H,15,16)/t8-/m0/s1
InChIKeyXRRYQZAZNQXFBM-QMMMGPOBSA-N
XLogP0.40
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104869341
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
(2S)-5-methoxy-2-[[2-methoxyethyl(methyl)carbamoyl]amino]-5-oxopentanoic acid
CID 114005480
(2R)-2-[[butyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 114005321
(2R)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107827833
(2R)-5-methoxy-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-5-oxopentanoic acid
CID 107828176
(2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910027
4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 79487537
2-[[ethyl(2-methoxyethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54948450
2-[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]pentanedioic acid
CID 61192921
(2R)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107827291
(2S)-2-[[2,2-difluoroethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 114005859

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 55002285) is (2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid is COC(=O)CCN(C)C(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is XRRYQZAZNQXFBM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-13(6-4-9(14)18-2)11(17)12-8(10(15)16)5-7-19-3/h8H,4-7H2,1-3H3,(H,12,17)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 292.36 g/mol, XLogP of 0.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 55002285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).