3-methyl-5-[[methyl(thiolan-3-yl)carbamoyl]amino]-5-oxopentanoic acid

C12H20N2O4S — CID 62966387

IUPAC3-methyl-5-[[methyl(thiolan-3-yl)carbamoyl]amino]-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NC(=O)N(C)C1CCSC1
InChIInChI=1S/C12H20N2O4S/c1-8(6-11(16)17)5-10(15)13-12(18)14(2)9-3-4-19-7-9/h8-9H,3-7H2,1-2H3,(H,16,17)(H,13,15,18)
InChIKeyYLJLCWMJYWDNQJ-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.16
Rot. Bonds5

About 3-methyl-5-[[methyl(thiolan-3-yl)carbamoyl]amino]-5-oxopentanoic acid

3-methyl-5-[[methyl(thiolan-3-yl)carbamoyl]amino]-5-oxopentanoic acid (PubChem CID 62966387) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-methyl-5-[[methyl(thiolan-3-yl)carbamoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-methyl-5-[[methyl(thiolan-3-yl)carbamoyl]amino]-5-oxopentanoic acid
PubChem CID62966387
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name3-methyl-5-[[methyl(thiolan-3-yl)carbamoyl]amino]-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NC(=O)N(C)C1CCSC1
InChIInChI=1S/C12H20N2O4S/c1-8(6-11(16)17)5-10(15)13-12(18)14(2)9-3-4-19-7-9/h8-9H,3-7H2,1-2H3,(H,16,17)(H,13,15,18)
InChIKeyYLJLCWMJYWDNQJ-UHFFFAOYSA-N
XLogP1.16
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[cyclopropyl(methyl)carbamoyl]amino]-3-methyl-5-oxopentanoic acid
CID 62965679
2-[[2-[[methyl(thiolan-3-yl)carbamoyl]amino]acetyl]amino]acetic acid
CID 61199681
3-cyclopropyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid
CID 112735091
4-hydroxy-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid
CID 61229307
5-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-3-methyl-5-oxopentanoic acid
CID 78918801
(2R)-3,3-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid
CID 113353161
4-amino-N,3-dimethyl-N-(thiolan-3-yl)butanamide
CID 81070662
5-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-methyl-5-oxopentanoic acid
CID 63536519
5-amino-2-[[methyl(thiolan-3-yl)carbamoyl]amino]-5-oxopentanoic acid
CID 61198358
3-hydroxy-4-[methyl(thiolan-3-yl)amino]butanoic acid
CID 82776779
3-methyl-5-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 63707561
(2R)-2-amino-N-methyl-N-[(3S)-thiolan-3-yl]propanamide
CID 93279074

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[methyl(thiolan-3-yl)carbamoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 3-methyl-5-[[methyl(thiolan-3-yl)carbamoyl]amino]-5-oxopentanoic acid (CID 62966387) is 3-methyl-5-[[methyl(thiolan-3-yl)carbamoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 3-methyl-5-[[methyl(thiolan-3-yl)carbamoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 3-methyl-5-[[methyl(thiolan-3-yl)carbamoyl]amino]-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)NC(=O)N(C)C1CCSC1.
What is the InChIKey of 3-methyl-5-[[methyl(thiolan-3-yl)carbamoyl]amino]-5-oxopentanoic acid?
The InChIKey is YLJLCWMJYWDNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-8(6-11(16)17)5-10(15)13-12(18)14(2)9-3-4-19-7-9/h8-9H,3-7H2,1-2H3,(H,16,17)(H,13,15,18).
What are the key properties of 3-methyl-5-[[methyl(thiolan-3-yl)carbamoyl]amino]-5-oxopentanoic acid?
3-methyl-5-[[methyl(thiolan-3-yl)carbamoyl]amino]-5-oxopentanoic acid has a molecular weight of 288.37 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[methyl(thiolan-3-yl)carbamoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 62966387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).