2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid

C11H17N3O3S — CID 80575991

IUPAC2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCNC(=O)C(C)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C11H17N3O3S/c1-3-4-12-10(17)7(2)13-11-14-8(6-18-11)5-9(15)16/h6-7H,3-5H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)
InChIKeyBQHJNTVCVLEIIZ-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.10
Rot. Bonds7

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

2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 80575991) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID80575991
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCNC(=O)C(C)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C11H17N3O3S/c1-3-4-12-10(17)7(2)13-11-14-8(6-18-11)5-9(15)16/h6-7H,3-5H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)
InChIKeyBQHJNTVCVLEIIZ-UHFFFAOYSA-N
XLogP1.10
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetate
CID 80575699
2-[(4-chloro-1,3-thiazol-2-yl)amino]-N-propylpropanamide
CID 83152529
2-[(4-bromo-1,3-thiazol-2-yl)amino]-N-propylpropanamide
CID 79399138
2-[2-[[(2S,3S)-3-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid
CID 124512662
2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16791992
2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid
CID 80575582
2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576968
3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486836
3-[(4-ethyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 62963347
2-[2-(propylsulfonylamino)-1,3-thiazol-4-yl]acetic acid
CID 16777075
2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576122
2-[2-(2,3,3-trimethylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 83147221

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid (CID 80575991) is 2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid is CCCNC(=O)C(C)Nc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is BQHJNTVCVLEIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-3-4-12-10(17)7(2)13-11-14-8(6-18-11)5-9(15)16/h6-7H,3-5H2,1-2H3,(H,12,17)(H,13,14)(H,15,16).
What are the key properties of 2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 271.34 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 80575991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).