3-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid

C11H19N3O4S — CID 82962457

IUPAC3-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N1CSCC1C(=O)O
InChIInChI=1S/C11H19N3O4S/c1-6(2)9(12)10(16)13-3-8(15)14-5-19-4-7(14)11(17)18/h6-7,9H,3-5,12H2,1-2H3,(H,13,16)(H,17,18)/t7?,9-/m0/s1
InChIKeySAFKAMUCDZYEBI-NETXQHHPSA-N
MW289.36 g/mol
LogP-0.93
Rot. Bonds5

About 3-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid

3-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 82962457) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID82962457
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Name3-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N1CSCC1C(=O)O
InChIInChI=1S/C11H19N3O4S/c1-6(2)9(12)10(16)13-3-8(15)14-5-19-4-7(14)11(17)18/h6-7,9H,3-5,12H2,1-2H3,(H,13,16)(H,17,18)/t7?,9-/m0/s1
InChIKeySAFKAMUCDZYEBI-NETXQHHPSA-N
XLogP-0.93
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2-thionitrosooxypropanoylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 58991961
CID 22950351
CID 22950351
3-[2-[(2-aminoacetyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61159117
(4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 59927103
(4R)-3-(2-aminoacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 61161157
3-(2-amino-3-methylpentanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61157451
3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359216
3-[3-(ethylamino)butanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62837991
3-(5-amino-4-methylpentanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 82011615
(2S)-2-amino-N-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]-3-methylbutanamide
CID 103885015
3-(3-aminopropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61157082
(4R)-3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 93494384

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid (CID 82962457) is 3-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid is CC(C)[C@H](N)C(=O)NCC(=O)N1CSCC1C(=O)O.
What is the InChIKey of 3-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SAFKAMUCDZYEBI-NETXQHHPSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-6(2)9(12)10(16)13-3-8(15)14-5-19-4-7(14)11(17)18/h6-7,9H,3-5,12H2,1-2H3,(H,13,16)(H,17,18)/t7?,9-/m0/s1.
What are the key properties of 3-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid?
3-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of -0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 82962457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).