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

C10H17N3O3S — CID 104527437

IUPAC2-amino-2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCCOCCCNc1nc(C(N)C(=O)O)cs1
InChIInChI=1S/C10H17N3O3S/c1-2-16-5-3-4-12-10-13-7(6-17-10)8(11)9(14)15/h6,8H,2-5,11H2,1H3,(H,12,13)(H,14,15)
InChIKeyVBBRHXNIKHEQRS-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.07
Rot. Bonds8

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

2-amino-2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 104527437) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-amino-2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID104527437
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name2-amino-2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCCOCCCNc1nc(C(N)C(=O)O)cs1
InChIInChI=1S/C10H17N3O3S/c1-2-16-5-3-4-12-10-13-7(6-17-10)8(11)9(14)15/h6,8H,2-5,11H2,1H3,(H,12,13)(H,14,15)
InChIKeyVBBRHXNIKHEQRS-UHFFFAOYSA-N
XLogP1.07
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-amino-2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid (CID 104527437) is 2-amino-2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-amino-2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid is CCOCCCNc1nc(C(N)C(=O)O)cs1.
What is the InChIKey of 2-amino-2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is VBBRHXNIKHEQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-2-16-5-3-4-12-10-13-7(6-17-10)8(11)9(14)15/h6,8H,2-5,11H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-amino-2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid?
2-amino-2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 259.33 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 104527437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).