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

C19H31N5O4S — CID 134493209

IUPACmethyl 2-[(1R,3R)-3-[(2-azido-3-methylpentanoyl)amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILESCCO[C@H](C[C@@H](NC(=O)C(N=[N+]=[N-])C(C)CC)C(C)C)c1nc(C(=O)OC)cs1
InChIInChI=1S/C19H31N5O4S/c1-7-12(5)16(23-24-20)17(25)21-13(11(3)4)9-15(28-8-2)18-22-14(10-29-18)19(26)27-6/h10-13,15-16H,7-9H2,1-6H3,(H,21,25)/t12?,13-,15-,16?/m1/s1
InChIKeyNWSRLJTZJQROOO-RIALXRMPSA-N
MW425.56 g/mol
LogP4.26
Rot. Bonds12

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

methyl 2-[(1R,3R)-3-[(2-azido-3-methylpentanoyl)amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (PubChem CID 134493209) has the molecular formula C19H31N5O4S and a molecular weight of 425.56 g/mol. Its IUPAC name is methyl 2-[(1R,3R)-3-[(2-azido-3-methylpentanoyl)amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R)-3-[(2-azido-3-methylpentanoyl)amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
PubChem CID134493209
Molecular FormulaC19H31N5O4S
Molecular Weight425.56 g/mol
Exact Mass425.21
IUPAC Namemethyl 2-[(1R,3R)-3-[(2-azido-3-methylpentanoyl)amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
SMILESCCO[C@H](C[C@@H](NC(=O)C(N=[N+]=[N-])C(C)CC)C(C)C)c1nc(C(=O)OC)cs1
InChIInChI=1S/C19H31N5O4S/c1-7-12(5)16(23-24-20)17(25)21-13(11(3)4)9-15(28-8-2)18-22-14(10-29-18)19(26)27-6/h10-13,15-16H,7-9H2,1-6H3,(H,21,25)/t12?,13-,15-,16?/m1/s1
InChIKeyNWSRLJTZJQROOO-RIALXRMPSA-N
XLogP4.26
TPSA126.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
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'}

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Related Compounds

methyl 2-[3-[(2-azido-3-methylpentanoyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 73205247
ethyl 2-[(2R,4R)-4-[[(2S,3S)-2-azido-3-methylpentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 149010808
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-[(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,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 123476735
methyl 2-[(2R,4R)-4-[[(3S)-2-azido-3-methylpentanoyl]-(3-oxohexyl)amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
CID 118667923
methyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-(butanoyloxymethyl)amino]-4-methyl-1-sulfanyloxypentyl]-1,3-thiazole-4-carboxylate
CID 126559878
ethyl 2-[(1R,3S)-3-[[(2S)-2-azido-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 123741675
2-[1-ethoxy-3-(hexylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 168969089
methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate
CID 174789482
methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate
CID 12991951

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R)-3-[(2-azido-3-methylpentanoyl)amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(1R,3R)-3-[(2-azido-3-methylpentanoyl)amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (CID 134493209) is methyl 2-[(1R,3R)-3-[(2-azido-3-methylpentanoyl)amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1R,3R)-3-[(2-azido-3-methylpentanoyl)amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1R,3R)-3-[(2-azido-3-methylpentanoyl)amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is CCO[C@H](C[C@@H](NC(=O)C(N=[N+]=[N-])C(C)CC)C(C)C)c1nc(C(=O)OC)cs1.
What is the InChIKey of methyl 2-[(1R,3R)-3-[(2-azido-3-methylpentanoyl)amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is NWSRLJTZJQROOO-RIALXRMPSA-N. The full InChI is InChI=1S/C19H31N5O4S/c1-7-12(5)16(23-24-20)17(25)21-13(11(3)4)9-15(28-8-2)18-22-14(10-29-18)19(26)27-6/h10-13,15-16H,7-9H2,1-6H3,(H,21,25)/t12?,13-,15-,16?/m1/s1.
What are the key properties of methyl 2-[(1R,3R)-3-[(2-azido-3-methylpentanoyl)amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(1R,3R)-3-[(2-azido-3-methylpentanoyl)amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 425.56 g/mol, XLogP of 4.26, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R)-3-[(2-azido-3-methylpentanoyl)amino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 134493209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).