methyl (4R)-2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate

C18H24N2O4S — CID 101227995

IUPACmethyl (4R)-2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCC(C)[C@H](NC(=O)OCc1ccccc1)C1=N[C@H](C(=O)OC)CS1
InChIInChI=1S/C18H24N2O4S/c1-4-12(2)15(16-19-14(11-25-16)17(21)23-3)20-18(22)24-10-13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3,(H,20,22)/t12?,14-,15-/m0/s1
InChIKeyQXYJKSSAZRJBGN-ZRNAQANOSA-N
MW364.47 g/mol
LogP3.01
Rot. Bonds7

About methyl (4R)-2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate

methyl (4R)-2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 101227995) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is methyl (4R)-2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID101227995
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Namemethyl (4R)-2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCC(C)[C@H](NC(=O)OCc1ccccc1)C1=N[C@H](C(=O)OC)CS1
InChIInChI=1S/C18H24N2O4S/c1-4-12(2)15(16-19-14(11-25-16)17(21)23-3)20-18(22)24-10-13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3,(H,20,22)/t12?,14-,15-/m0/s1
InChIKeyQXYJKSSAZRJBGN-ZRNAQANOSA-N
XLogP3.01
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (4R)-2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159
benzyl N-[(1S)-1-cyanopropyl]carbamate
CID 156781711
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
triphenyl-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phosphanium
CID 57338291
benzyl N-(1-aminobutyl)carbamate
CID 3840640
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
methyl 2-[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 57303761
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
methyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15837581

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl (4R)-2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 101227995) is methyl (4R)-2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl (4R)-2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl (4R)-2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is CCC(C)[C@H](NC(=O)OCc1ccccc1)C1=N[C@H](C(=O)OC)CS1.
What is the InChIKey of methyl (4R)-2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is QXYJKSSAZRJBGN-ZRNAQANOSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-4-12(2)15(16-19-14(11-25-16)17(21)23-3)20-18(22)24-10-13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3,(H,20,22)/t12?,14-,15-/m0/s1.
What are the key properties of methyl (4R)-2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
methyl (4R)-2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 101227995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).