2-amino-2-[2-(4-methylsulfinylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid

C10H17N3O3S2 — CID 113493775

IUPAC2-amino-2-[2-(4-methylsulfinylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCC(CCS(C)=O)Nc1nc(C(N)C(=O)O)cs1
InChIInChI=1S/C10H17N3O3S2/c1-6(3-4-18(2)16)12-10-13-7(5-17-10)8(11)9(14)15/h5-6,8H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyIDBPKHXEIDWVEZ-UHFFFAOYSA-N
MW291.40 g/mol
LogP0.80
Rot. Bonds7

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

2-amino-2-[2-(4-methylsulfinylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 113493775) has the molecular formula C10H17N3O3S2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 2-amino-2-[2-(4-methylsulfinylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-(4-methylsulfinylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID113493775
Molecular FormulaC10H17N3O3S2
Molecular Weight291.40 g/mol
Exact Mass291.07
IUPAC Name2-amino-2-[2-(4-methylsulfinylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCC(CCS(C)=O)Nc1nc(C(N)C(=O)O)cs1
InChIInChI=1S/C10H17N3O3S2/c1-6(3-4-18(2)16)12-10-13-7(5-17-10)8(11)9(14)15/h5-6,8H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyIDBPKHXEIDWVEZ-UHFFFAOYSA-N
XLogP0.80
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-2-[2-(pentan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527355
2-amino-2-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527337
2-amino-2-[2-(octan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527631
2-amino-2-[2-(3-methylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527323
2-amino-2-[2-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid
CID 104527769
2-amino-2-[2-(3,3-dimethylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104830469
2-amino-2-[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]acetic acid
CID 104528096
2-amino-2-[2-(2,2-dimethylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 103466449
2-amino-2-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 104528076
2-amino-2-[2-[(4-ethylcyclohexyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527741
2-amino-2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 104528029
2-amino-2-[2-[2-(1,3-thiazol-2-yl)propylamino]-1,3-thiazol-4-yl]acetic acid
CID 114129193

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(4-methylsulfinylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-amino-2-[2-(4-methylsulfinylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid (CID 113493775) is 2-amino-2-[2-(4-methylsulfinylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-(4-methylsulfinylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-amino-2-[2-(4-methylsulfinylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid is CC(CCS(C)=O)Nc1nc(C(N)C(=O)O)cs1.
What is the InChIKey of 2-amino-2-[2-(4-methylsulfinylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is IDBPKHXEIDWVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S2/c1-6(3-4-18(2)16)12-10-13-7(5-17-10)8(11)9(14)15/h5-6,8H,3-4,11H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-amino-2-[2-(4-methylsulfinylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid?
2-amino-2-[2-(4-methylsulfinylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 291.40 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(4-methylsulfinylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 113493775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).