7-hydroxyoctan-3-yl 3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H33N3O5 — CID 90261738

IUPAC7-hydroxyoctan-3-yl 3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCC(CCCC(C)O)OC(=O)C(Cc1cnc[nH]1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O5/c1-6-15(9-7-8-13(2)23)26-17(24)16(10-14-11-20-12-21-14)22-18(25)27-19(3,4)5/h11-13,15-16,23H,6-10H2,1-5H3,(H,20,21)(H,22,25)
InChIKeyXHELFGFWIICYSO-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.72
Rot. Bonds10

About 7-hydroxyoctan-3-yl 3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

7-hydroxyoctan-3-yl 3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 90261738) has the molecular formula C19H33N3O5 and a molecular weight of 383.49 g/mol. Its IUPAC name is 7-hydroxyoctan-3-yl 3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name7-hydroxyoctan-3-yl 3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID90261738
Molecular FormulaC19H33N3O5
Molecular Weight383.49 g/mol
Exact Mass383.24
IUPAC Name7-hydroxyoctan-3-yl 3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCC(CCCC(C)O)OC(=O)C(Cc1cnc[nH]1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O5/c1-6-15(9-7-8-13(2)23)26-17(24)16(10-14-11-20-12-21-14)22-18(25)27-19(3,4)5/h11-13,15-16,23H,6-10H2,1-5H3,(H,20,21)(H,22,25)
InChIKeyXHELFGFWIICYSO-UHFFFAOYSA-N
XLogP2.72
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 18645442
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[(2R,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 94864160
methyl 3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 118896971
tert-butyl N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]carbamate
CID 130852205
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 91978535
tert-butyl (2R)-3-(1H-imidazol-5-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 101482073
tert-butyl N-[(2R)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-propanoylhydrazinyl)ethyl]amino]propan-2-yl]carbamate
CID 131712290
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid
CID 175125515
2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78480744
methyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate
CID 6711121
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 176774202
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
CID 90892111

Frequently Asked Questions

What is the IUPAC name of 7-hydroxyoctan-3-yl 3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 7-hydroxyoctan-3-yl 3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 90261738) is 7-hydroxyoctan-3-yl 3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 7-hydroxyoctan-3-yl 3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 7-hydroxyoctan-3-yl 3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCC(CCCC(C)O)OC(=O)C(Cc1cnc[nH]1)NC(=O)OC(C)(C)C.
What is the InChIKey of 7-hydroxyoctan-3-yl 3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is XHELFGFWIICYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O5/c1-6-15(9-7-8-13(2)23)26-17(24)16(10-14-11-20-12-21-14)22-18(25)27-19(3,4)5/h11-13,15-16,23H,6-10H2,1-5H3,(H,20,21)(H,22,25).
What are the key properties of 7-hydroxyoctan-3-yl 3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
7-hydroxyoctan-3-yl 3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 383.49 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxyoctan-3-yl 3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 90261738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).