2-[(2-amino-1,3-thiazol-4-yl)methyl]butanedioic acid

C8H10N2O4S — CID 18977257

IUPAC2-[(2-amino-1,3-thiazol-4-yl)methyl]butanedioic acid
SMILESNc1nc(CC(CC(=O)O)C(=O)O)cs1
InChIInChI=1S/C8H10N2O4S/c9-8-10-5(3-15-8)1-4(7(13)14)2-6(11)12/h3-4H,1-2H2,(H2,9,10)(H,11,12)(H,13,14)
InChIKeyIECFOQFZTAJHHB-UHFFFAOYSA-N
MW230.24 g/mol
LogP0.44
Rot. Bonds5

About 2-[(2-amino-1,3-thiazol-4-yl)methyl]butanedioic acid

2-[(2-amino-1,3-thiazol-4-yl)methyl]butanedioic acid (PubChem CID 18977257) has the molecular formula C8H10N2O4S and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-[(2-amino-1,3-thiazol-4-yl)methyl]butanedioic acid.

Molecular Properties

Compound Name2-[(2-amino-1,3-thiazol-4-yl)methyl]butanedioic acid
PubChem CID18977257
Molecular FormulaC8H10N2O4S
Molecular Weight230.24 g/mol
Exact Mass230.04
IUPAC Name2-[(2-amino-1,3-thiazol-4-yl)methyl]butanedioic acid
SMILESNc1nc(CC(CC(=O)O)C(=O)O)cs1
InChIInChI=1S/C8H10N2O4S/c9-8-10-5(3-15-8)1-4(7(13)14)2-6(11)12/h3-4H,1-2H2,(H2,9,10)(H,11,12)(H,13,14)
InChIKeyIECFOQFZTAJHHB-UHFFFAOYSA-N
XLogP0.44
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-(2-amino-1,3-thiazol-4-yl)butanoate
CID 21699734
4-(2-Amino-1,3-thiazol-4-yl)butanoic acid
CID 21699743
rac-(1R,2S)-2-[2-(2,2,2-trifluoroacetamido)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid
CID 165911816
rac-(1R,2R)-2-[2-(2,2,2-trifluoroacetamido)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid
CID 165936935
Ethyl 4-(2-amino-1,3-thiazol-4-yl)butanoate
CID 14955934
2-[[2-[(2-Methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioic acid
CID 18977252
2-[[2-(2,2,2-Trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]methyl]butanedioic acid
CID 19417687
2-(1,3-Thiazol-4-ylmethyl)butanedioic acid
CID 21468682
2(R)-(4-thiazolylmethyl)butanedioic acid
CID 22861551
2(R)-{{2-[(2,2,2-trichloroethoxy)carbonylamino]-4-thiazolyl}methyl}butanedioic acid
CID 22863078
(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]-4-oxobutanoic acid
CID 53784235
(2S)-2-amino-4-(2-amino-1,3-thiazol-4-yl)butanoic acid
CID 54386579

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-1,3-thiazol-4-yl)methyl]butanedioic acid?
The IUPAC name of 2-[(2-amino-1,3-thiazol-4-yl)methyl]butanedioic acid (CID 18977257) is 2-[(2-amino-1,3-thiazol-4-yl)methyl]butanedioic acid.
What is the SMILES notation for 2-[(2-amino-1,3-thiazol-4-yl)methyl]butanedioic acid?
The canonical SMILES for 2-[(2-amino-1,3-thiazol-4-yl)methyl]butanedioic acid is Nc1nc(CC(CC(=O)O)C(=O)O)cs1.
What is the InChIKey of 2-[(2-amino-1,3-thiazol-4-yl)methyl]butanedioic acid?
The InChIKey is IECFOQFZTAJHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c9-8-10-5(3-15-8)1-4(7(13)14)2-6(11)12/h3-4H,1-2H2,(H2,9,10)(H,11,12)(H,13,14).
What are the key properties of 2-[(2-amino-1,3-thiazol-4-yl)methyl]butanedioic acid?
2-[(2-amino-1,3-thiazol-4-yl)methyl]butanedioic acid has a molecular weight of 230.24 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1,3-thiazol-4-yl)methyl]butanedioic acid is sourced from PubChem (CID 18977257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).