(2S)-2-[(5-methylfuran-2-carbonyl)amino]-4-methylsulfanylbutanoic acid

C11H15NO4S — CID 7020991

IUPAC(2S)-2-[(5-methylfuran-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(C)o1)C(=O)O
InChIInChI=1S/C11H15NO4S/c1-7-3-4-9(16-7)10(13)12-8(11(14)15)5-6-17-2/h3-4,8H,5-6H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyHOVMFGCJNPRZGK-QMMMGPOBSA-N
MW257.31 g/mol
LogP1.52
Rot. Bonds6

About (2S)-2-[(5-methylfuran-2-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(5-methylfuran-2-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 7020991) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is (2S)-2-[(5-methylfuran-2-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-methylfuran-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID7020991
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name(2S)-2-[(5-methylfuran-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(C)o1)C(=O)O
InChIInChI=1S/C11H15NO4S/c1-7-3-4-9(16-7)10(13)12-8(11(14)15)5-6-17-2/h3-4,8H,5-6H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyHOVMFGCJNPRZGK-QMMMGPOBSA-N
XLogP1.52
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methylfuran-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(5-methylfuran-2-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 7020991) is (2S)-2-[(5-methylfuran-2-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-methylfuran-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-methylfuran-2-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(C)o1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-methylfuran-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HOVMFGCJNPRZGK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-7-3-4-9(16-7)10(13)12-8(11(14)15)5-6-17-2/h3-4,8H,5-6H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[(5-methylfuran-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(5-methylfuran-2-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methylfuran-2-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 7020991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).