5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid

C11H16N2O6S2 — CID 53321191

IUPAC5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid
SMILESCC1(C)SC(C(=O)O)C(C(=O)N[C@@H](CC(N)=O)C(=O)O)S1
InChIInChI=1S/C11H16N2O6S2/c1-11(2)20-6(7(21-11)10(18)19)8(15)13-4(9(16)17)3-5(12)14/h4,6-7H,3H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/t4-,6?,7?/m0/s1
InChIKeyUMHWLCWDKDXWTL-ISGODVSSSA-N
MW336.39 g/mol
LogP-0.53
Rot. Bonds6

About 5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid

5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid (PubChem CID 53321191) has the molecular formula C11H16N2O6S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid
PubChem CID53321191
Molecular FormulaC11H16N2O6S2
Molecular Weight336.39 g/mol
Exact Mass336.04
IUPAC Name5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid
SMILESCC1(C)SC(C(=O)O)C(C(=O)N[C@@H](CC(N)=O)C(=O)O)S1
InChIInChI=1S/C11H16N2O6S2/c1-11(2)20-6(7(21-11)10(18)19)8(15)13-4(9(16)17)3-5(12)14/h4,6-7H,3H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/t4-,6?,7?/m0/s1
InChIKeyUMHWLCWDKDXWTL-ISGODVSSSA-N
XLogP-0.53
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid with MolForge

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Related Compounds

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CID 448581
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Asn-Met
CID 18218183
Asp-Met
CID 21488123
L-alpha-aspartyl-L-methionine
CID 9856584
3-{[1-(Carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}-2-acetamidopropanoic acid
CID 23647354
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CID 46882207
(3R)-3-amino-4-[[(2S)-3-ethylsulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 44369362
(3R)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-propan-2-ylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 44369378
(3R)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 44369399
5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid
CID 53320336

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid?
The IUPAC name of 5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid (CID 53321191) is 5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid.
What is the SMILES notation for 5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid?
The canonical SMILES for 5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid is CC1(C)SC(C(=O)O)C(C(=O)N[C@@H](CC(N)=O)C(=O)O)S1.
What is the InChIKey of 5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid?
The InChIKey is UMHWLCWDKDXWTL-ISGODVSSSA-N. The full InChI is InChI=1S/C11H16N2O6S2/c1-11(2)20-6(7(21-11)10(18)19)8(15)13-4(9(16)17)3-5(12)14/h4,6-7H,3H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/t4-,6?,7?/m0/s1.
What are the key properties of 5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid?
5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of -0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-2,2-dimethyl-1,3-dithiolane-4-carboxylic acid is sourced from PubChem (CID 53321191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).