3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride

C18H25ClN2O2S — CID 68647617

IUPAC3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
SMILESCC(C)c1ccc(-c2csc(N(CCC(=O)O)C(C)C)n2)cc1.Cl
InChIInChI=1S/C18H24N2O2S.ClH/c1-12(2)14-5-7-15(8-6-14)16-11-23-18(19-16)20(13(3)4)10-9-17(21)22;/h5-8,11-13H,9-10H2,1-4H3,(H,21,22);1H
InChIKeyKQVLGFQSXRXXLT-UHFFFAOYSA-N
MW368.93 g/mol
LogP5.04
Rot. Bonds7

About 3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride

3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride (PubChem CID 68647617) has the molecular formula C18H25ClN2O2S and a molecular weight of 368.93 g/mol. Its IUPAC name is 3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
PubChem CID68647617
Molecular FormulaC18H25ClN2O2S
Molecular Weight368.93 g/mol
Exact Mass368.13
IUPAC Name3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
SMILESCC(C)c1ccc(-c2csc(N(CCC(=O)O)C(C)C)n2)cc1.Cl
InChIInChI=1S/C18H24N2O2S.ClH/c1-12(2)14-5-7-15(8-6-14)16-11-23-18(19-16)20(13(3)4)10-9-17(21)22;/h5-8,11-13H,9-10H2,1-4H3,(H,21,22);1H
InChIKeyKQVLGFQSXRXXLT-UHFFFAOYSA-N
XLogP5.04
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.93
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 59520304
2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid
CID 82310044
2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]sulfonyl]acetic acid
CID 141124885
N-methylsulfonyl-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanamide
CID 59520247
4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid
CID 60828366
3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane
CID 142846212
N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]butanamide
CID 3681052
3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid
CID 60829716
3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 95507972
3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid
CID 95507626
3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid
CID 82310167
2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetic acid;hydrochloride
CID 68647651

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride (CID 68647617) is 3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride is CC(C)c1ccc(-c2csc(N(CCC(=O)O)C(C)C)n2)cc1.Cl.
What is the InChIKey of 3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride?
The InChIKey is KQVLGFQSXRXXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S.ClH/c1-12(2)14-5-7-15(8-6-14)16-11-23-18(19-16)20(13(3)4)10-9-17(21)22;/h5-8,11-13H,9-10H2,1-4H3,(H,21,22);1H.
What are the key properties of 3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride?
3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride has a molecular weight of 368.93 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 68647617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).