3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid

C13H19NO4S — CID 66137138

IUPAC3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCc1ccc(CN(C)C(=O)CSC(C)CC(=O)O)o1
InChIInChI=1S/C13H19NO4S/c1-9-4-5-11(18-9)7-14(3)12(15)8-19-10(2)6-13(16)17/h4-5,10H,6-8H2,1-3H3,(H,16,17)
InChIKeyUICQQHIHMFWSJR-UHFFFAOYSA-N
MW285.36 g/mol
LogP2.14
Rot. Bonds7

About 3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid

3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 66137138) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID66137138
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCc1ccc(CN(C)C(=O)CSC(C)CC(=O)O)o1
InChIInChI=1S/C13H19NO4S/c1-9-4-5-11(18-9)7-14(3)12(15)8-19-10(2)6-13(16)17/h4-5,10H,6-8H2,1-3H3,(H,16,17)
InChIKeyUICQQHIHMFWSJR-UHFFFAOYSA-N
XLogP2.14
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93031307
3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66136027
(2R)-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid
CID 83195169
(2S)-2-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid
CID 78967844
2-methyl-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 43526164
3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137180
2-(2-amino-4-methylphenyl)sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 43302500
N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-(propan-2-ylamino)propanamide
CID 60852335
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 60666714
2-(4-amino-3-fluorophenyl)sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 79130470
(2S)-2-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 61146960
3-[methyl-[(5-methylfuran-2-yl)methyl]amino]pentanoic acid
CID 63067752

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid (CID 66137138) is 3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid is Cc1ccc(CN(C)C(=O)CSC(C)CC(=O)O)o1.
What is the InChIKey of 3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is UICQQHIHMFWSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9-4-5-11(18-9)7-14(3)12(15)8-19-10(2)6-13(16)17/h4-5,10H,6-8H2,1-3H3,(H,16,17).
What are the key properties of 3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid?
3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 285.36 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 66137138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).