(2S)-4-methyl-2-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]pentanoic acid

C10H16N2O4S — CID 20719107

IUPAC(2S)-4-methyl-2-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CSC(=O)N1)C(=O)O
InChIInChI=1S/C10H16N2O4S/c1-5(2)3-6(9(14)15)11-8(13)7-4-17-10(16)12-7/h5-7H,3-4H2,1-2H3,(H,11,13)(H,12,16)(H,14,15)/t6-,7-/m0/s1
InChIKeyROISWGUSBAPCBI-BQBZGAKWSA-N
MW260.31 g/mol
LogP0.43
Rot. Bonds5

About (2S)-4-methyl-2-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]pentanoic acid

(2S)-4-methyl-2-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]pentanoic acid (PubChem CID 20719107) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]pentanoic acid
PubChem CID20719107
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name(2S)-4-methyl-2-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CSC(=O)N1)C(=O)O
InChIInChI=1S/C10H16N2O4S/c1-5(2)3-6(9(14)15)11-8(13)7-4-17-10(16)12-7/h5-7H,3-4H2,1-2H3,(H,11,13)(H,12,16)(H,14,15)/t6-,7-/m0/s1
InChIKeyROISWGUSBAPCBI-BQBZGAKWSA-N
XLogP0.43
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]pentanoic acid (CID 20719107) is (2S)-4-methyl-2-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CSC(=O)N1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]pentanoic acid?
The InChIKey is ROISWGUSBAPCBI-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-5(2)3-6(9(14)15)11-8(13)7-4-17-10(16)12-7/h5-7H,3-4H2,1-2H3,(H,11,13)(H,12,16)(H,14,15)/t6-,7-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]pentanoic acid has a molecular weight of 260.31 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 20719107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).