2-[[2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetyl]amino]acetic acid

C12H17N3O5S — CID 43465399

IUPAC2-[[2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetyl]amino]acetic acid
SMILESCc1csc(=O)n1CCCC(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C12H17N3O5S/c1-8-7-21-12(20)15(8)4-2-3-9(16)13-5-10(17)14-6-11(18)19/h7H,2-6H2,1H3,(H,13,16)(H,14,17)(H,18,19)
InChIKeyXVVIQVRHVIMFDH-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.68
Rot. Bonds8

About 2-[[2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetyl]amino]acetic acid

2-[[2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetyl]amino]acetic acid (PubChem CID 43465399) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[[2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetyl]amino]acetic acid
PubChem CID43465399
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-[[2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetyl]amino]acetic acid
SMILESCc1csc(=O)n1CCCC(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C12H17N3O5S/c1-8-7-21-12(20)15(8)4-2-3-9(16)13-5-10(17)14-6-11(18)19/h7H,2-6H2,1H3,(H,13,16)(H,14,17)(H,18,19)
InChIKeyXVVIQVRHVIMFDH-UHFFFAOYSA-N
XLogP-0.68
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetyl]amino]acetic acid (CID 43465399) is 2-[[2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetyl]amino]acetic acid is Cc1csc(=O)n1CCCC(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetyl]amino]acetic acid?
The InChIKey is XVVIQVRHVIMFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-8-7-21-12(20)15(8)4-2-3-9(16)13-5-10(17)14-6-11(18)19/h7H,2-6H2,1H3,(H,13,16)(H,14,17)(H,18,19).
What are the key properties of 2-[[2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetyl]amino]acetic acid?
2-[[2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetyl]amino]acetic acid has a molecular weight of 315.35 g/mol, XLogP of -0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 43465399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).