3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid

C12H17NO3S — CID 55157709

IUPAC3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C12H17NO3S/c1-9(6-12(15)16)5-11(14)13(2)7-10-3-4-17-8-10/h3-4,8-9H,5-7H2,1-2H3,(H,15,16)
InChIKeyIFQOCKYTSWTCIZ-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.21
Rot. Bonds6

About 3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid

3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid (PubChem CID 55157709) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid
PubChem CID55157709
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C12H17NO3S/c1-9(6-12(15)16)5-11(14)13(2)7-10-3-4-17-8-10/h3-4,8-9H,5-7H2,1-2H3,(H,15,16)
InChIKeyIFQOCKYTSWTCIZ-UHFFFAOYSA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197737
3-amino-N-methyl-3-phenyl-N-(thiophen-3-ylmethyl)propanamide
CID 43528267
2-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 61328793
2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466825
5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 55155222
1-methyl-3-propan-2-yl-1-(thiophen-3-ylmethyl)urea
CID 53016506
3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 60986769
2-[methyl-[methyl(thiophen-3-ylmethyl)carbamoyl]amino]acetic acid
CID 43528522
3-[ethyl-(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 62822072
2-[butan-2-yl-[methyl(thiophen-3-ylmethyl)carbamoyl]amino]acetic acid
CID 61197361
methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8913745
5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 62964021

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid?
The IUPAC name of 3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid (CID 55157709) is 3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)N(C)Cc1ccsc1.
What is the InChIKey of 3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid?
The InChIKey is IFQOCKYTSWTCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9(6-12(15)16)5-11(14)13(2)7-10-3-4-17-8-10/h3-4,8-9H,5-7H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid?
3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[methyl(thiophen-3-ylmethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 55157709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).