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

C13H20N2O4S — CID 82310506

IUPAC4-[2-carboxyethyl-(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoic acid
SMILESCC(C)c1csc(N(CCCC(=O)O)CCC(=O)O)n1
InChIInChI=1S/C13H20N2O4S/c1-9(2)10-8-20-13(14-10)15(7-5-12(18)19)6-3-4-11(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyQLNVSBGHAOYXFX-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.41
Rot. Bonds9

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

4-[2-carboxyethyl-(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoic acid (PubChem CID 82310506) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[2-carboxyethyl-(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[2-carboxyethyl-(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoic acid
PubChem CID82310506
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name4-[2-carboxyethyl-(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoic acid
SMILESCC(C)c1csc(N(CCCC(=O)O)CCC(=O)O)n1
InChIInChI=1S/C13H20N2O4S/c1-9(2)10-8-20-13(14-10)15(7-5-12(18)19)6-3-4-11(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyQLNVSBGHAOYXFX-UHFFFAOYSA-N
XLogP2.41
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-propan-2-yl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid
CID 82309818
4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid
CID 60828366
2-amino-2-[2-(dipropylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527466
3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid
CID 82309812
4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid
CID 82320101
3-[(4-methyl-1,3-thiazol-2-yl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82310414
4-[(4-chloro-1,3-thiazol-2-yl)-methylamino]butanoic acid
CID 83153680
4-[(2-methyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid
CID 54925898
1-[2-[3-(dimethylamino)propyl-ethylamino]-1,3-thiazol-4-yl]ethanol
CID 102998002
3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 59520304
3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 82309766
3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 95507480

Frequently Asked Questions

What is the IUPAC name of 4-[2-carboxyethyl-(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoic acid?
The IUPAC name of 4-[2-carboxyethyl-(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoic acid (CID 82310506) is 4-[2-carboxyethyl-(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[2-carboxyethyl-(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[2-carboxyethyl-(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoic acid is CC(C)c1csc(N(CCCC(=O)O)CCC(=O)O)n1.
What is the InChIKey of 4-[2-carboxyethyl-(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoic acid?
The InChIKey is QLNVSBGHAOYXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-9(2)10-8-20-13(14-10)15(7-5-12(18)19)6-3-4-11(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[2-carboxyethyl-(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoic acid?
4-[2-carboxyethyl-(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoic acid has a molecular weight of 300.38 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-carboxyethyl-(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoic acid is sourced from PubChem (CID 82310506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).