methyl 2-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoate

C20H26N2O4S — CID 70089189

IUPACmethyl 2-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)C(C)c1cnc(C(CC(C)C)NC(=O)OCc2ccccc2)s1
InChIInChI=1S/C20H26N2O4S/c1-13(2)10-16(18-21-11-17(27-18)14(3)19(23)25-4)22-20(24)26-12-15-8-6-5-7-9-15/h5-9,11,13-14,16H,10,12H2,1-4H3,(H,22,24)
InChIKeyNRHPUIXIIACACY-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.43
Rot. Bonds8

About methyl 2-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoate

methyl 2-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoate (PubChem CID 70089189) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is methyl 2-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoate
PubChem CID70089189
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Namemethyl 2-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)C(C)c1cnc(C(CC(C)C)NC(=O)OCc2ccccc2)s1
InChIInChI=1S/C20H26N2O4S/c1-13(2)10-16(18-21-11-17(27-18)14(3)19(23)25-4)22-20(24)26-12-15-8-6-5-7-9-15/h5-9,11,13-14,16H,10,12H2,1-4H3,(H,22,24)
InChIKeyNRHPUIXIIACACY-UHFFFAOYSA-N
XLogP4.43
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoic acid
CID 18313823
2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoic acid
CID 118184175
benzyl N-[1-[4-(hydrazinecarbonyl)-1,3-thiazol-2-yl]-3-methylbutyl]carbamate
CID 18508167
methyl 2-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-thiazole-5-carboxylate
CID 86336679
benzyl N-[(2S)-4-methyl-1-[2-[5-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]thiophene-2-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 10100248
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
CID 71746013
benzyl N-[(1S)-1-[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]-3-methylbutyl]carbamate
CID 54100103
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoate?
The IUPAC name of methyl 2-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoate (CID 70089189) is methyl 2-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoate.
What is the SMILES notation for methyl 2-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoate?
The canonical SMILES for methyl 2-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoate is COC(=O)C(C)c1cnc(C(CC(C)C)NC(=O)OCc2ccccc2)s1.
What is the InChIKey of methyl 2-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoate?
The InChIKey is NRHPUIXIIACACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-13(2)10-16(18-21-11-17(27-18)14(3)19(23)25-4)22-20(24)26-12-15-8-6-5-7-9-15/h5-9,11,13-14,16H,10,12H2,1-4H3,(H,22,24).
What are the key properties of methyl 2-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoate?
methyl 2-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoate has a molecular weight of 390.51 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 70089189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).