(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid

C23H27NO6 — CID 10431881

IUPAC(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(C)CCCO2)C(=O)O)cc1
InChIInChI=1S/C23H27NO6/c1-23(12-5-13-30-23)22(27)24-17(21(25)26)14-15-8-10-16(11-9-15)20-18(28-2)6-4-7-19(20)29-3/h4,6-11,17H,5,12-14H2,1-3H3,(H,24,27)(H,25,26)/t17-,23+/m0/s1
InChIKeyWKEYMRCHVPVMOY-GAJHUEQPSA-N
MW413.47 g/mol
LogP3.05
Rot. Bonds8

About (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid

(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid (PubChem CID 10431881) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid
PubChem CID10431881
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(C)CCCO2)C(=O)O)cc1
InChIInChI=1S/C23H27NO6/c1-23(12-5-13-30-23)22(27)24-17(21(25)26)14-15-8-10-16(11-9-15)20-18(28-2)6-4-7-19(20)29-3/h4,6-11,17H,5,12-14H2,1-3H3,(H,24,27)(H,25,26)/t17-,23+/m0/s1
InChIKeyWKEYMRCHVPVMOY-GAJHUEQPSA-N
XLogP3.05
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid (CID 10431881) is (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid is COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(C)CCCO2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid?
The InChIKey is WKEYMRCHVPVMOY-GAJHUEQPSA-N. The full InChI is InChI=1S/C23H27NO6/c1-23(12-5-13-30-23)22(27)24-17(21(25)26)14-15-8-10-16(11-9-15)20-18(28-2)6-4-7-19(20)29-3/h4,6-11,17H,5,12-14H2,1-3H3,(H,24,27)(H,25,26)/t17-,23+/m0/s1.
What are the key properties of (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid?
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid has a molecular weight of 413.47 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10431881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).