(2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid

C11H18N2O4S — CID 119361545

IUPAC(2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CN1CCSC1=O)C(=O)O
InChIInChI=1S/C11H18N2O4S/c1-7(2)5-8(10(15)16)12-9(14)6-13-3-4-18-11(13)17/h7-8H,3-6H2,1-2H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyYUBNDPYFBBPQMG-QMMMGPOBSA-N
MW274.34 g/mol
LogP0.77
Rot. Bonds6

About (2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid (PubChem CID 119361545) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid
PubChem CID119361545
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name(2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CN1CCSC1=O)C(=O)O
InChIInChI=1S/C11H18N2O4S/c1-7(2)5-8(10(15)16)12-9(14)6-13-3-4-18-11(13)17/h7-8H,3-6H2,1-2H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyYUBNDPYFBBPQMG-QMMMGPOBSA-N
XLogP0.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxo-1,3-thiazolidin-3-yl)-N-propan-2-ylacetamide
CID 35807274
N-[(2S)-1-aminopropan-2-yl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide;hydrochloride
CID 120504928
(2R)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-phenylacetic acid
CID 119367826
methyl (2S)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoate
CID 18092973
2-[[2-(azepan-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 82042989
3-(3-methyl-2-oxobutyl)-1,3-thiazolidin-2-one
CID 79395854
N-[1-(4-chlorophenyl)-2-methylpropyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 18140277
(2R)-4-methyl-2-[(2-piperazin-1-ylacetyl)amino]pentanoic acid
CID 78975617
(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoic acid
CID 90040549
N-[2-(methylamino)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 119504103
N-[1-(4-ethylphenyl)-2-methylpropyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 18090465
2-(2-oxo-1,3-thiazolidin-3-yl)-N-[(2R)-2-phenylpropyl]acetamide
CID 9089962

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid (CID 119361545) is (2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)CN1CCSC1=O)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid?
The InChIKey is YUBNDPYFBBPQMG-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-7(2)5-8(10(15)16)12-9(14)6-13-3-4-18-11(13)17/h7-8H,3-6H2,1-2H3,(H,12,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid has a molecular weight of 274.34 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 119361545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).