[2-(cyclopropylmethyl)-6-propan-2-ylphenoxy]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C25H39NO5 — CID 118951938

IUPAC[2-(cyclopropylmethyl)-6-propan-2-ylphenoxy]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCOc1c(CC2CC2)cccc1C(C)C
InChIInChI=1S/C25H39NO5/c1-8-17(4)21(26-24(28)31-25(5,6)7)23(27)30-15-29-22-19(14-18-12-13-18)10-9-11-20(22)16(2)3/h9-11,16-18,21H,8,12-15H2,1-7H3,(H,26,28)/t17?,21-/m0/s1
InChIKeyZTVGMGCWTLPLDM-LFABVHOISA-N
MW433.59 g/mol
LogP5.58
Rot. Bonds10

About [2-(cyclopropylmethyl)-6-propan-2-ylphenoxy]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[2-(cyclopropylmethyl)-6-propan-2-ylphenoxy]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 118951938) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is [2-(cyclopropylmethyl)-6-propan-2-ylphenoxy]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name[2-(cyclopropylmethyl)-6-propan-2-ylphenoxy]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID118951938
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Name[2-(cyclopropylmethyl)-6-propan-2-ylphenoxy]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCOc1c(CC2CC2)cccc1C(C)C
InChIInChI=1S/C25H39NO5/c1-8-17(4)21(26-24(28)31-25(5,6)7)23(27)30-15-29-22-19(14-18-12-13-18)10-9-11-20(22)16(2)3/h9-11,16-18,21H,8,12-15H2,1-7H3,(H,26,28)/t17?,21-/m0/s1
InChIKeyZTVGMGCWTLPLDM-LFABVHOISA-N
XLogP5.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
[2,6-di(propan-2-yl)phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130300874
tert-butyl N-(1-hydrazinyl-3-methyl-1-oxopentan-2-yl)carbamate
CID 50945788
tert-butyl N-[1-[butan-2-yl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024523
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023079
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022423
tert-butyl N-[1-[cyclobutyl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023378
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023094
ethyl 3-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate
CID 18022431
tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021248
tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopentan-2-yl]carbamate
CID 18023096

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethyl)-6-propan-2-ylphenoxy]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of [2-(cyclopropylmethyl)-6-propan-2-ylphenoxy]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 118951938) is [2-(cyclopropylmethyl)-6-propan-2-ylphenoxy]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for [2-(cyclopropylmethyl)-6-propan-2-ylphenoxy]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for [2-(cyclopropylmethyl)-6-propan-2-ylphenoxy]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCOc1c(CC2CC2)cccc1C(C)C.
What is the InChIKey of [2-(cyclopropylmethyl)-6-propan-2-ylphenoxy]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is ZTVGMGCWTLPLDM-LFABVHOISA-N. The full InChI is InChI=1S/C25H39NO5/c1-8-17(4)21(26-24(28)31-25(5,6)7)23(27)30-15-29-22-19(14-18-12-13-18)10-9-11-20(22)16(2)3/h9-11,16-18,21H,8,12-15H2,1-7H3,(H,26,28)/t17?,21-/m0/s1.
What are the key properties of [2-(cyclopropylmethyl)-6-propan-2-ylphenoxy]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
[2-(cyclopropylmethyl)-6-propan-2-ylphenoxy]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 433.59 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethyl)-6-propan-2-ylphenoxy]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 118951938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).