2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid

C18H26N2O4S — CID 167304132

IUPAC2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
SMILESC#C[C@@H](CC)CC(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C18H26N2O4S/c1-6-12(7-2)8-16(22)20(5)14(11(3)4)9-15(21)17-19-13(10-25-17)18(23)24/h1,10-12,14-15,21H,7-9H2,2-5H3,(H,23,24)/t12-,14+,15+/m0/s1
InChIKeyZVCWPEUEPALAJR-NWANDNLSSA-N
MW366.48 g/mol
LogP2.80
Rot. Bonds9

About 2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid

2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 167304132) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
PubChem CID167304132
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
SMILESC#C[C@@H](CC)CC(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C18H26N2O4S/c1-6-12(7-2)8-16(22)20(5)14(11(3)4)9-15(21)17-19-13(10-25-17)18(23)24/h1,10-12,14-15,21H,7-9H2,2-5H3,(H,23,24)/t12-,14+,15+/m0/s1
InChIKeyZVCWPEUEPALAJR-NWANDNLSSA-N
XLogP2.80
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-enoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 134516142
2-[(1R,3S)-1-hydroxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid;2-[(1R,3S)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 162007197
CID 167643546
CID 167643546
2-[1-hydroxy-4-methyl-3-[pentanoyl(pentylsulfanyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 154959074
methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515969
2-[(1R,3R)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-prop-2-ynoxypentyl]-1,3-thiazole-4-carboxylic acid
CID 137406959
methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate
CID 90336414
methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515963
2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 129208098
CID 167550206
CID 167550206
[(3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-4-methyl-1-[4-[[(2S)-1-phenyl-3-(trifluoromethylsulfonylamino)propan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 130343381
ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 123741675

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid (CID 167304132) is 2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid is C#C[C@@H](CC)CC(=O)N(C)[C@H](C[C@@H](O)c1nc(C(=O)O)cs1)C(C)C.
What is the InChIKey of 2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZVCWPEUEPALAJR-NWANDNLSSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-6-12(7-2)8-16(22)20(5)14(11(3)4)9-15(21)17-19-13(10-25-17)18(23)24/h1,10-12,14-15,21H,7-9H2,2-5H3,(H,23,24)/t12-,14+,15+/m0/s1.
What are the key properties of 2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?
2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 366.48 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167304132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).