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

C17H27N5O4S — CID 73205247

IUPACmethyl 2-[3-[(2-azido-3-methylpentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILESCCC(C)C(N=[N+]=[N-])C(=O)NC(CC(O)c1nc(C(=O)OC)cs1)C(C)C
InChIInChI=1S/C17H27N5O4S/c1-6-10(4)14(21-22-18)15(24)19-11(9(2)3)7-13(23)16-20-12(8-27-16)17(25)26-5/h8-11,13-14,23H,6-7H2,1-5H3,(H,19,24)
InChIKeyMVXXQXZCKPUWEY-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.22
Rot. Bonds10

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

methyl 2-[3-[(2-azido-3-methylpentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (PubChem CID 73205247) has the molecular formula C17H27N5O4S and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl 2-[3-[(2-azido-3-methylpentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(2-azido-3-methylpentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
PubChem CID73205247
Molecular FormulaC17H27N5O4S
Molecular Weight397.50 g/mol
Exact Mass397.18
IUPAC Namemethyl 2-[3-[(2-azido-3-methylpentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILESCCC(C)C(N=[N+]=[N-])C(=O)NC(CC(O)c1nc(C(=O)OC)cs1)C(C)C
InChIInChI=1S/C17H27N5O4S/c1-6-10(4)14(21-22-18)15(24)19-11(9(2)3)7-13(23)16-20-12(8-27-16)17(25)26-5/h8-11,13-14,23H,6-7H2,1-5H3,(H,19,24)
InChIKeyMVXXQXZCKPUWEY-UHFFFAOYSA-N
XLogP3.22
TPSA137.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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

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Related Compounds

ethyl 2-[(1R,3R)-3-[[(3S)-2-azido-3-methylpentanoyl]amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 154980592
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)-3-[(2-azido-3-methylpentanoyl)amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 134493209
ethyl 2-[(2R,4R)-4-[[(2S,3S)-2-azido-3-methylpentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 149010808
methyl 2-[(2R,4R)-4-[[(3S)-2-azido-3-methylpentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate;methyl 2-[(2R,4R)-4-[[(3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 157342583
ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 123741675
methyl 2-[(2R,4R)-4-[[(3S)-2-azido-3-methylpentanoyl]-(3-oxohexyl)amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 118667923
benzyl 2-[(1R,3S,7S)-6-azido-1-hydroxy-7-methyl-5-oxo-3-propan-2-ylnonyl]-1,3-thiazole-4-carboxylate
CID 160686568
ethyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carboxylate
CID 24906126
methyl 2-[3-[(2-amino-3-methylpentanoyl)-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515963
methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515969
methyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate
CID 126559878

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2-azido-3-methylpentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[3-[(2-azido-3-methylpentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (CID 73205247) is methyl 2-[3-[(2-azido-3-methylpentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[3-[(2-azido-3-methylpentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[3-[(2-azido-3-methylpentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is CCC(C)C(N=[N+]=[N-])C(=O)NC(CC(O)c1nc(C(=O)OC)cs1)C(C)C.
What is the InChIKey of methyl 2-[3-[(2-azido-3-methylpentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is MVXXQXZCKPUWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4S/c1-6-10(4)14(21-22-18)15(24)19-11(9(2)3)7-13(23)16-20-12(8-27-16)17(25)26-5/h8-11,13-14,23H,6-7H2,1-5H3,(H,19,24).
What are the key properties of methyl 2-[3-[(2-azido-3-methylpentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
methyl 2-[3-[(2-azido-3-methylpentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2-azido-3-methylpentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 73205247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).