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

C9H15N3O2S — CID 104527337

IUPAC2-amino-2-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCCC(C)Nc1nc(C(N)C(=O)O)cs1
InChIInChI=1S/C9H15N3O2S/c1-3-5(2)11-9-12-6(4-15-9)7(10)8(13)14/h4-5,7H,3,10H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyATBKUIBNFRPHFN-UHFFFAOYSA-N
MW229.31 g/mol
LogP1.44
Rot. Bonds5

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

2-amino-2-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 104527337) has the molecular formula C9H15N3O2S and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-amino-2-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID104527337
Molecular FormulaC9H15N3O2S
Molecular Weight229.31 g/mol
Exact Mass229.09
IUPAC Name2-amino-2-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCCC(C)Nc1nc(C(N)C(=O)O)cs1
InChIInChI=1S/C9H15N3O2S/c1-3-5(2)11-9-12-6(4-15-9)7(10)8(13)14/h4-5,7H,3,10H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyATBKUIBNFRPHFN-UHFFFAOYSA-N
XLogP1.44
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-amino-2-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]acetic acid (CID 104527337) is 2-amino-2-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-amino-2-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]acetic acid is CCC(C)Nc1nc(C(N)C(=O)O)cs1.
What is the InChIKey of 2-amino-2-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is ATBKUIBNFRPHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-3-5(2)11-9-12-6(4-15-9)7(10)8(13)14/h4-5,7H,3,10H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-amino-2-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]acetic acid?
2-amino-2-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 229.31 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 104527337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).