2-[2-[[(2S,3S)-3-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid

C11H18N2O2S — CID 124512662

IUPAC2-[2-[[(2S,3S)-3-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC[C@H](C)[C@H](C)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C11H18N2O2S/c1-4-7(2)8(3)12-11-13-9(6-16-11)5-10(14)15/h6-8H,4-5H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKeyZIIIKLCUTXJLGP-YUMQZZPRSA-N
MW242.34 g/mol
LogP2.62
Rot. Bonds6

About 2-[2-[[(2S,3S)-3-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[(2S,3S)-3-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 124512662) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-[2-[[(2S,3S)-3-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2S,3S)-3-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID124512662
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name2-[2-[[(2S,3S)-3-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC[C@H](C)[C@H](C)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C11H18N2O2S/c1-4-7(2)8(3)12-11-13-9(6-16-11)5-10(14)15/h6-8H,4-5H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKeyZIIIKLCUTXJLGP-YUMQZZPRSA-N
XLogP2.62
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16791992
2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576968
2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid
CID 80575991
3-[(4-ethyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 62963347
methyl 2-[2-(2-methylpentan-3-ylamino)-1,3-thiazol-4-yl]acetate
CID 80575087
2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576122
2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 83147221
2-[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]acetic acid
CID 83023966
2-[2-(2-acetamidopropylamino)-1,3-thiazol-4-yl]acetic acid
CID 84761781
2-[2-(propylsulfonylamino)-1,3-thiazol-4-yl]acetic acid
CID 16777075
2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid
CID 80575582
2-[(4-ethyl-1,3-thiazol-2-yl)amino]-4-methylpentanoic acid
CID 62962981

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S,3S)-3-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[(2S,3S)-3-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid (CID 124512662) is 2-[2-[[(2S,3S)-3-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(2S,3S)-3-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[(2S,3S)-3-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid is CC[C@H](C)[C@H](C)Nc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[[(2S,3S)-3-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is ZIIIKLCUTXJLGP-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-7(2)8(3)12-11-13-9(6-16-11)5-10(14)15/h6-8H,4-5H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1.
What are the key properties of 2-[2-[[(2S,3S)-3-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[(2S,3S)-3-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 242.34 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S,3S)-3-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 124512662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).