(2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

C12H18N2O4S — CID 104909999

IUPAC(2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)N(C)Cc1ccoc1)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-14(7-9-3-5-18-8-9)12(17)13-10(11(15)16)4-6-19-2/h3,5,8,10H,4,6-7H2,1-2H3,(H,13,17)(H,15,16)/t10-/m1/s1
InChIKeyHANZLLOELPUKGP-SNVBAGLBSA-N
MW286.35 g/mol
LogP1.63
Rot. Bonds7

About (2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 104909999) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is (2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID104909999
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name(2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)N(C)Cc1ccoc1)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-14(7-9-3-5-18-8-9)12(17)13-10(11(15)16)4-6-19-2/h3,5,8,10H,4,6-7H2,1-2H3,(H,13,17)(H,15,16)/t10-/m1/s1
InChIKeyHANZLLOELPUKGP-SNVBAGLBSA-N
XLogP1.63
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61422523
4-amino-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61422524
(2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63304810
(2R)-2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909907
(2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61423829
(2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909990
(2S)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61439965
2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-2-phenylacetic acid
CID 61422318
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
4-methylsulfanyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 79487537
(2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 63026754
1-(furan-3-ylmethyl)-3-hydroxy-1-methylurea
CID 54330793

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 104909999) is (2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)N(C)Cc1ccoc1)C(=O)O.
What is the InChIKey of (2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HANZLLOELPUKGP-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-14(7-9-3-5-18-8-9)12(17)13-10(11(15)16)4-6-19-2/h3,5,8,10H,4,6-7H2,1-2H3,(H,13,17)(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104909999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).