trans-(1S,3S)-3-[4-[4-[(3,3-dimethylbutoxycarbonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid

C25H34N2O6 — CID 150009801

IUPACtrans-(1S,3S)-3-[4-[4-[(3,3-dimethylbutoxycarbonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1CNC(=O)OCCC(C)(C)C
InChIInChI=1S/C25H34N2O6/c1-16-21(15-26-24(30)31-13-12-25(2,3)4)22(33-27-16)17-8-10-19(11-9-17)32-20-7-5-6-18(14-20)23(28)29/h8-11,18,20H,5-7,12-15H2,1-4H3,(H,26,30)(H,28,29)/t18-,20-/m0/s1
InChIKeyDDAPTNDJPXXEAV-ICSRJNTNSA-N
MW458.56 g/mol
LogP5.33
Rot. Bonds8

About trans-(1S,3S)-3-[4-[4-[(3,3-dimethylbutoxycarbonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[4-[4-[(3,3-dimethylbutoxycarbonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 150009801) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is trans-(1S,3S)-3-[4-[4-[(3,3-dimethylbutoxycarbonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[4-[4-[(3,3-dimethylbutoxycarbonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID150009801
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Nametrans-(1S,3S)-3-[4-[4-[(3,3-dimethylbutoxycarbonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1CNC(=O)OCCC(C)(C)C
InChIInChI=1S/C25H34N2O6/c1-16-21(15-26-24(30)31-13-12-25(2,3)4)22(33-27-16)17-8-10-19(11-9-17)32-20-7-5-6-18(14-20)23(28)29/h8-11,18,20H,5-7,12-15H2,1-4H3,(H,26,30)(H,28,29)/t18-,20-/m0/s1
InChIKeyDDAPTNDJPXXEAV-ICSRJNTNSA-N
XLogP5.33
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,3S)-3-[4-[4-[(3,3-dimethylbutoxycarbonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[4-[4-[(3,3-dimethylbutoxycarbonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[4-[4-[(3,3-dimethylbutoxycarbonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid (CID 150009801) is trans-(1S,3S)-3-[4-[4-[(3,3-dimethylbutoxycarbonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[4-[4-[(3,3-dimethylbutoxycarbonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[4-[4-[(3,3-dimethylbutoxycarbonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid is Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1CNC(=O)OCCC(C)(C)C.
What is the InChIKey of trans-(1S,3S)-3-[4-[4-[(3,3-dimethylbutoxycarbonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is DDAPTNDJPXXEAV-ICSRJNTNSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-16-21(15-26-24(30)31-13-12-25(2,3)4)22(33-27-16)17-8-10-19(11-9-17)32-20-7-5-6-18(14-20)23(28)29/h8-11,18,20H,5-7,12-15H2,1-4H3,(H,26,30)(H,28,29)/t18-,20-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[4-[4-[(3,3-dimethylbutoxycarbonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[4-[4-[(3,3-dimethylbutoxycarbonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 458.56 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[4-[4-[(3,3-dimethylbutoxycarbonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 150009801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).