2-amino-4-[(2-amino-1,3-thiazol-4-yl)-carboxyamino]butanoic acid

C8H12N4O4S — CID 174670410

IUPAC2-amino-4-[(2-amino-1,3-thiazol-4-yl)-carboxyamino]butanoic acid
SMILESNc1nc(N(CCC(N)C(=O)O)C(=O)O)cs1
InChIInChI=1S/C8H12N4O4S/c9-4(6(13)14)1-2-12(8(15)16)5-3-17-7(10)11-5/h3-4H,1-2,9H2,(H2,10,11)(H,13,14)(H,15,16)
InChIKeyIROWOXMYHOBQJW-UHFFFAOYSA-N
MW260.27 g/mol
LogP0.01
Rot. Bonds5

About 2-amino-4-[(2-amino-1,3-thiazol-4-yl)-carboxyamino]butanoic acid

2-amino-4-[(2-amino-1,3-thiazol-4-yl)-carboxyamino]butanoic acid (PubChem CID 174670410) has the molecular formula C8H12N4O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-amino-4-[(2-amino-1,3-thiazol-4-yl)-carboxyamino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(2-amino-1,3-thiazol-4-yl)-carboxyamino]butanoic acid
PubChem CID174670410
Molecular FormulaC8H12N4O4S
Molecular Weight260.27 g/mol
Exact Mass260.06
IUPAC Name2-amino-4-[(2-amino-1,3-thiazol-4-yl)-carboxyamino]butanoic acid
SMILESNc1nc(N(CCC(N)C(=O)O)C(=O)O)cs1
InChIInChI=1S/C8H12N4O4S/c9-4(6(13)14)1-2-12(8(15)16)5-3-17-7(10)11-5/h3-4H,1-2,9H2,(H2,10,11)(H,13,14)(H,15,16)
InChIKeyIROWOXMYHOBQJW-UHFFFAOYSA-N
XLogP0.01
TPSA142.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-amino-1,3-thiazol-4-yl)-carboxyamino]butanoic acid?
The IUPAC name of 2-amino-4-[(2-amino-1,3-thiazol-4-yl)-carboxyamino]butanoic acid (CID 174670410) is 2-amino-4-[(2-amino-1,3-thiazol-4-yl)-carboxyamino]butanoic acid.
What is the SMILES notation for 2-amino-4-[(2-amino-1,3-thiazol-4-yl)-carboxyamino]butanoic acid?
The canonical SMILES for 2-amino-4-[(2-amino-1,3-thiazol-4-yl)-carboxyamino]butanoic acid is Nc1nc(N(CCC(N)C(=O)O)C(=O)O)cs1.
What is the InChIKey of 2-amino-4-[(2-amino-1,3-thiazol-4-yl)-carboxyamino]butanoic acid?
The InChIKey is IROWOXMYHOBQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4S/c9-4(6(13)14)1-2-12(8(15)16)5-3-17-7(10)11-5/h3-4H,1-2,9H2,(H2,10,11)(H,13,14)(H,15,16).
What are the key properties of 2-amino-4-[(2-amino-1,3-thiazol-4-yl)-carboxyamino]butanoic acid?
2-amino-4-[(2-amino-1,3-thiazol-4-yl)-carboxyamino]butanoic acid has a molecular weight of 260.27 g/mol, XLogP of 0.01, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-amino-1,3-thiazol-4-yl)-carboxyamino]butanoic acid is sourced from PubChem (CID 174670410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).