methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

C18H31N3O4S — CID 59515963

IUPACmethyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILESCCC(C)C(N)C(=O)N(C)C(CC(O)c1nc(C(=O)OC)cs1)C(C)C
InChIInChI=1S/C18H31N3O4S/c1-7-11(4)15(19)17(23)21(5)13(10(2)3)8-14(22)16-20-12(9-26-16)18(24)25-6/h9-11,13-15,22H,7-8,19H2,1-6H3
InChIKeyJKPCXIDGXGJLJQ-UHFFFAOYSA-N
MW385.53 g/mol
LogP2.21
Rot. Bonds9

About methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (PubChem CID 59515963) has the molecular formula C18H31N3O4S and a molecular weight of 385.53 g/mol. Its IUPAC name is methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
PubChem CID59515963
Molecular FormulaC18H31N3O4S
Molecular Weight385.53 g/mol
Exact Mass385.20
IUPAC Namemethyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILESCCC(C)C(N)C(=O)N(C)C(CC(O)c1nc(C(=O)OC)cs1)C(C)C
InChIInChI=1S/C18H31N3O4S/c1-7-11(4)15(19)17(23)21(5)13(10(2)3)8-14(22)16-20-12(9-26-16)18(24)25-6/h9-11,13-15,22H,7-8,19H2,1-6H3
InChIKeyJKPCXIDGXGJLJQ-UHFFFAOYSA-N
XLogP2.21
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate
CID 90336414
methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515969
ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 123741675
ethyl 2-[1-hydroxy-4-methyl-3-[methyl-[3-methyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 146592523
methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-(methylideneamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 148570983
methyl 2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclopropylpropanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 134490256
2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-enoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 134516142
methyl 2-[3-[(2-azido-3-methylpentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 73205247
methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 10998411
methyl 2-[(1R)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 11378914
ethyl 2-[3-[[1-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 171035034
2-[(1R,3R)-3-[[(3S)-3-ethylpent-4-ynoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 167304132

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (CID 59515963) is methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is CCC(C)C(N)C(=O)N(C)C(CC(O)c1nc(C(=O)OC)cs1)C(C)C.
What is the InChIKey of methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JKPCXIDGXGJLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4S/c1-7-11(4)15(19)17(23)21(5)13(10(2)3)8-14(22)16-20-12(9-26-16)18(24)25-6/h9-11,13-15,22H,7-8,19H2,1-6H3.
What are the key properties of methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 385.53 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59515963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).