(2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid

C29H37NO6 — CID 70073296

IUPAC(2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
SMILESCOc1cccc(OCC2CCCCC2)c1-c1ccc(C[C@H](NC(=O)C2(C)CCCO2)C(=O)O)cc1
InChIInChI=1S/C29H37NO6/c1-29(16-7-17-36-29)28(33)30-23(27(31)32)18-20-12-14-22(15-13-20)26-24(34-2)10-6-11-25(26)35-19-21-8-4-3-5-9-21/h6,10-15,21,23H,3-5,7-9,16-19H2,1-2H3,(H,30,33)(H,31,32)/t23-,29?/m0/s1
InChIKeyRIEMWGMLMATYJO-QASNXKAYSA-N
MW495.62 g/mol
LogP5.00
Rot. Bonds10

About (2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid

(2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid (PubChem CID 70073296) has the molecular formula C29H37NO6 and a molecular weight of 495.62 g/mol. Its IUPAC name is (2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
PubChem CID70073296
Molecular FormulaC29H37NO6
Molecular Weight495.62 g/mol
Exact Mass495.26
IUPAC Name(2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
SMILESCOc1cccc(OCC2CCCCC2)c1-c1ccc(C[C@H](NC(=O)C2(C)CCCO2)C(=O)O)cc1
InChIInChI=1S/C29H37NO6/c1-29(16-7-17-36-29)28(33)30-23(27(31)32)18-20-12-14-22(15-13-20)26-24(34-2)10-6-11-25(26)35-19-21-8-4-3-5-9-21/h6,10-15,21,23H,3-5,7-9,16-19H2,1-2H3,(H,30,33)(H,31,32)/t23-,29?/m0/s1
InChIKeyRIEMWGMLMATYJO-QASNXKAYSA-N
XLogP5.00
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic 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 (2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid (CID 70073296) is (2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid is COc1cccc(OCC2CCCCC2)c1-c1ccc(C[C@H](NC(=O)C2(C)CCCO2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid?
The InChIKey is RIEMWGMLMATYJO-QASNXKAYSA-N. The full InChI is InChI=1S/C29H37NO6/c1-29(16-7-17-36-29)28(33)30-23(27(31)32)18-20-12-14-22(15-13-20)26-24(34-2)10-6-11-25(26)35-19-21-8-4-3-5-9-21/h6,10-15,21,23H,3-5,7-9,16-19H2,1-2H3,(H,30,33)(H,31,32)/t23-,29?/m0/s1.
What are the key properties of (2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid?
(2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid has a molecular weight of 495.62 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 70073296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).