[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] 4-methoxybutanoate

C19H29NO5 — CID 95772717

IUPAC[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] 4-methoxybutanoate
SMILESCC[C@H](NC(=O)OC(C)(C)C)c1ccccc1OC(=O)CCCOC
InChIInChI=1S/C19H29NO5/c1-6-15(20-18(22)25-19(2,3)4)14-10-7-8-11-16(14)24-17(21)12-9-13-23-5/h7-8,10-11,15H,6,9,12-13H2,1-5H3,(H,20,22)/t15-/m0/s1
InChIKeyRRHFPRDVGVLTPH-HNNXBMFYSA-N
MW351.44 g/mol
LogP3.99
Rot. Bonds8

About [2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] 4-methoxybutanoate

[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] 4-methoxybutanoate (PubChem CID 95772717) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is [2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] 4-methoxybutanoate.

Molecular Properties

Compound Name[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] 4-methoxybutanoate
PubChem CID95772717
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] 4-methoxybutanoate
SMILESCC[C@H](NC(=O)OC(C)(C)C)c1ccccc1OC(=O)CCCOC
InChIInChI=1S/C19H29NO5/c1-6-15(20-18(22)25-19(2,3)4)14-10-7-8-11-16(14)24-17(21)12-9-13-23-5/h7-8,10-11,15H,6,9,12-13H2,1-5H3,(H,20,22)/t15-/m0/s1
InChIKeyRRHFPRDVGVLTPH-HNNXBMFYSA-N
XLogP3.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate
CID 52908303
tert-butyl N-[(1R)-1-[2-(2-amino-2-oxoethoxy)phenyl]propyl]carbamate
CID 95336152
3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630853
tert-butyl N-[1-[1-(2-methoxyphenyl)propylamino]propan-2-yl]carbamate
CID 102794759
2-[2-(5-methoxy-5-oxopentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 146425299
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[2-[1-(2-methoxyphenyl)propylamino]propyl]carbamate
CID 103388310
tert-butyl N-[1-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 140747337
2-(ethylamino)-N-[1-(2-methoxyphenyl)propyl]-2-methylpropanamide
CID 62833066
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
methyl (3S)-3-(2-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174934082
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] 4-methoxybutanoate?
The IUPAC name of [2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] 4-methoxybutanoate (CID 95772717) is [2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] 4-methoxybutanoate.
What is the SMILES notation for [2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] 4-methoxybutanoate?
The canonical SMILES for [2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] 4-methoxybutanoate is CC[C@H](NC(=O)OC(C)(C)C)c1ccccc1OC(=O)CCCOC.
What is the InChIKey of [2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] 4-methoxybutanoate?
The InChIKey is RRHFPRDVGVLTPH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-6-15(20-18(22)25-19(2,3)4)14-10-7-8-11-16(14)24-17(21)12-9-13-23-5/h7-8,10-11,15H,6,9,12-13H2,1-5H3,(H,20,22)/t15-/m0/s1.
What are the key properties of [2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] 4-methoxybutanoate?
[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] 4-methoxybutanoate has a molecular weight of 351.44 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] 4-methoxybutanoate is sourced from PubChem (CID 95772717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).