4-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]butanoic acid

C12H20N2O2S — CID 55144831

IUPAC4-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]butanoic acid
SMILESCc1ncc(CN(CCCC(=O)O)C(C)C)s1
InChIInChI=1S/C12H20N2O2S/c1-9(2)14(6-4-5-12(15)16)8-11-7-13-10(3)17-11/h7,9H,4-6,8H2,1-3H3,(H,15,16)
InChIKeyHLHTWUIGXJUELQ-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.53
Rot. Bonds7

About 4-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]butanoic acid

4-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]butanoic acid (PubChem CID 55144831) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]butanoic acid
PubChem CID55144831
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name4-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]butanoic acid
SMILESCc1ncc(CN(CCCC(=O)O)C(C)C)s1
InChIInChI=1S/C12H20N2O2S/c1-9(2)14(6-4-5-12(15)16)8-11-7-13-10(3)17-11/h7,9H,4-6,8H2,1-3H3,(H,15,16)
InChIKeyHLHTWUIGXJUELQ-UHFFFAOYSA-N
XLogP2.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-Methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710011
3-[5-(Fluoromethyl)-1,3-thiazol-2-yl]propanoic acid
CID 84771011
3-[5-(Fluoromethyl)-1,3-thiazol-2-yl]-2-methylpropanoic acid
CID 84777174
(3S,4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954201
2-[4-[(2-Methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid
CID 132382344
2-{5-[(Dimethylamino)methyl]-1,3-thiazol-2-yl}-2,2-difluoroacetic acid
CID 165976926
(2S)-2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]butanoic acid
CID 166302037
1-[(2-Tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 167825073
4,4,4-Trifluoro-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)methyl]amino]butanoic acid
CID 167852019
4-Methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylideneamino]pentanoic acid
CID 69143310
(2S)-2-amino-3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid
CID 73334745
3-(5-Methylthiazol-2-yl)propanoic acid
CID 82598401

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]butanoic acid (CID 55144831) is 4-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]butanoic acid is Cc1ncc(CN(CCCC(=O)O)C(C)C)s1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]butanoic acid?
The InChIKey is HLHTWUIGXJUELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-9(2)14(6-4-5-12(15)16)8-11-7-13-10(3)17-11/h7,9H,4-6,8H2,1-3H3,(H,15,16).
What are the key properties of 4-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]butanoic acid?
4-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]butanoic acid has a molecular weight of 256.37 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 55144831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).