2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]-3-hydroxypropanoic acid

C9H13N3O4S — CID 82547773

IUPAC2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]-3-hydroxypropanoic acid
SMILESNCc1nc(CC(=O)NC(CO)C(=O)O)cs1
InChIInChI=1S/C9H13N3O4S/c10-2-8-11-5(4-17-8)1-7(14)12-6(3-13)9(15)16/h4,6,13H,1-3,10H2,(H,12,14)(H,15,16)
InChIKeyQLOUCGZEXDWWBD-UHFFFAOYSA-N
MW259.29 g/mol
LogP-1.29
Rot. Bonds6

About 2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]-3-hydroxypropanoic acid

2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 82547773) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID82547773
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]-3-hydroxypropanoic acid
SMILESNCc1nc(CC(=O)NC(CO)C(=O)O)cs1
InChIInChI=1S/C9H13N3O4S/c10-2-8-11-5(4-17-8)1-7(14)12-6(3-13)9(15)16/h4,6,13H,1-3,10H2,(H,12,14)(H,15,16)
InChIKeyQLOUCGZEXDWWBD-UHFFFAOYSA-N
XLogP-1.29
TPSA125.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[2-[2-(1-amino-2-methylpropyl)-1,3-thiazol-4-yl]acetyl]amino]-3-hydroxypropanoic acid
CID 110450436
2-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
CID 119224070
3-hydroxy-2-[[2-[2-(methanesulfonamido)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
CID 43357669
(2R)-2-[[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-3-hydroxypropanoic acid
CID 80748324
(2S)-4-hydroxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
CID 107822577
(2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 107564975
(2S)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]pentanedioic acid
CID 62799107
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-propylacetamide
CID 94256775
2-(2-ethyl-1,3-thiazol-4-yl)-N-(1-hydroxybutan-2-yl)acetamide
CID 110903716
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 82547684
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-prop-2-enylacetamide
CID 94256521
2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 43630580

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]-3-hydroxypropanoic acid (CID 82547773) is 2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]-3-hydroxypropanoic acid is NCc1nc(CC(=O)NC(CO)C(=O)O)cs1.
What is the InChIKey of 2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is QLOUCGZEXDWWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c10-2-8-11-5(4-17-8)1-7(14)12-6(3-13)9(15)16/h4,6,13H,1-3,10H2,(H,12,14)(H,15,16).
What are the key properties of 2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]-3-hydroxypropanoic acid?
2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 259.29 g/mol, XLogP of -1.29, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 82547773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).