ethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C29H43NO5 — CID 143732524

IUPACethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC.Cc1ccc(OCCCCCCOC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H37NO5.C2H6/c1-21-14-16-23(17-15-21)31-18-10-5-6-11-19-32-25(29)24(20-22-12-8-7-9-13-22)28-26(30)33-27(2,3)4;1-2/h7-9,12-17,24H,5-6,10-11,18-20H2,1-4H3,(H,28,30);1-2H3
InChIKeyJLTIHKJPWDJWBF-UHFFFAOYSA-N
MW485.67 g/mol
LogP6.64
Rot. Bonds12

About ethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

ethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 143732524) has the molecular formula C29H43NO5 and a molecular weight of 485.67 g/mol. Its IUPAC name is ethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID143732524
Molecular FormulaC29H43NO5
Molecular Weight485.67 g/mol
Exact Mass485.31
IUPAC Nameethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC.Cc1ccc(OCCCCCCOC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H37NO5.C2H6/c1-21-14-16-23(17-15-21)31-18-10-5-6-11-19-32-25(29)24(20-22-12-8-7-9-13-22)28-26(30)33-27(2,3)4;1-2/h7-9,12-17,24H,5-6,10-11,18-20H2,1-4H3,(H,28,30);1-2H3
InChIKeyJLTIHKJPWDJWBF-UHFFFAOYSA-N
XLogP6.64
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 16720424
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 91976944
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
(2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid
CID 122671557
2-[tert-butyl(dimethyl)silyl]oxyethyl (2S)-3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10698785
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605

Frequently Asked Questions

What is the IUPAC name of ethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of ethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 143732524) is ethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for ethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for ethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CC.Cc1ccc(OCCCCCCOC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is JLTIHKJPWDJWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5.C2H6/c1-21-14-16-23(17-15-21)31-18-10-5-6-11-19-32-25(29)24(20-22-12-8-7-9-13-22)28-26(30)33-27(2,3)4;1-2/h7-9,12-17,24H,5-6,10-11,18-20H2,1-4H3,(H,28,30);1-2H3.
What are the key properties of ethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
ethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 485.67 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 143732524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).