3-(4-amino-2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid

C9H16N2O3S — CID 80542987

IUPAC3-(4-amino-2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(CCN)C(=O)N1CSCC1C(=O)O
InChIInChI=1S/C9H16N2O3S/c1-6(2-3-10)8(12)11-5-15-4-7(11)9(13)14/h6-7H,2-5,10H2,1H3,(H,13,14)
InChIKeyYBFMGSMKEXBTTA-UHFFFAOYSA-N
MW232.30 g/mol
LogP-0.04
Rot. Bonds4

About 3-(4-amino-2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid

3-(4-amino-2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 80542987) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 3-(4-amino-2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-amino-2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID80542987
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name3-(4-amino-2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(CCN)C(=O)N1CSCC1C(=O)O
InChIInChI=1S/C9H16N2O3S/c1-6(2-3-10)8(12)11-5-15-4-7(11)9(13)14/h6-7H,2-5,10H2,1H3,(H,13,14)
InChIKeyYBFMGSMKEXBTTA-UHFFFAOYSA-N
XLogP-0.04
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 12889997
3-(2-amino-3-methylpentanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61157451
3-(2-ethylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 24702600
3-(5-amino-4-methylpentanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 82011615
3-(3-aminopropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61157082
3-(2-amino-3-carboxypropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 64895742
(4R)-3-(2-aminoacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 61161157
(4R)-3-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 54995462
3-(4-amino-2-methylbutanoyl)-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 80544782
(4R)-3-(6-aminohexanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61161160
1-(4-amino-2-methylbutanoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102780338
3-(7-aminoheptanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61158002

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-amino-2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 80542987) is 3-(4-amino-2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-amino-2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-amino-2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid is CC(CCN)C(=O)N1CSCC1C(=O)O.
What is the InChIKey of 3-(4-amino-2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is YBFMGSMKEXBTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-6(2-3-10)8(12)11-5-15-4-7(11)9(13)14/h6-7H,2-5,10H2,1H3,(H,13,14).
What are the key properties of 3-(4-amino-2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid?
3-(4-amino-2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 232.30 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-methylbutanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 80542987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).