3-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]propanoic acid

C11H18N2O2S — CID 63019605

IUPAC3-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]propanoic acid
SMILESCc1ncc(CN(CCC(=O)O)C(C)C)s1
InChIInChI=1S/C11H18N2O2S/c1-8(2)13(5-4-11(14)15)7-10-6-12-9(3)16-10/h6,8H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyBSIPZDOAFVPPQW-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.14
Rot. Bonds6

About 3-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]propanoic acid

3-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]propanoic acid (PubChem CID 63019605) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]propanoic acid
PubChem CID63019605
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name3-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]propanoic acid
SMILESCc1ncc(CN(CCC(=O)O)C(C)C)s1
InChIInChI=1S/C11H18N2O2S/c1-8(2)13(5-4-11(14)15)7-10-6-12-9(3)16-10/h6,8H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyBSIPZDOAFVPPQW-UHFFFAOYSA-N
XLogP2.14
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]propanoic acid (CID 63019605) is 3-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]propanoic acid is Cc1ncc(CN(CCC(=O)O)C(C)C)s1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]propanoic acid?
The InChIKey is BSIPZDOAFVPPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-8(2)13(5-4-11(14)15)7-10-6-12-9(3)16-10/h6,8H,4-5,7H2,1-3H3,(H,14,15).
What are the key properties of 3-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]propanoic acid?
3-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]propanoic acid has a molecular weight of 242.34 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 63019605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).