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

C22H25NO5 — CID 22093322

IUPAC(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
SMILESCOc1ccccc1-c1ccc(C[C@H](NC(=O)C2(C)CCCO2)C(=O)O)cc1
InChIInChI=1S/C22H25NO5/c1-22(12-5-13-28-22)21(26)23-18(20(24)25)14-15-8-10-16(11-9-15)17-6-3-4-7-19(17)27-2/h3-4,6-11,18H,5,12-14H2,1-2H3,(H,23,26)(H,24,25)/t18-,22?/m0/s1
InChIKeyBYRKTALPFLWGRH-HXBUSHRASA-N
MW383.44 g/mol
LogP3.04
Rot. Bonds7

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

(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid (PubChem CID 22093322) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
PubChem CID22093322
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
SMILESCOc1ccccc1-c1ccc(C[C@H](NC(=O)C2(C)CCCO2)C(=O)O)cc1
InChIInChI=1S/C22H25NO5/c1-22(12-5-13-28-22)21(26)23-18(20(24)25)14-15-8-10-16(11-9-15)17-6-3-4-7-19(17)27-2/h3-4,6-11,18H,5,12-14H2,1-2H3,(H,23,26)(H,24,25)/t18-,22?/m0/s1
InChIKeyBYRKTALPFLWGRH-HXBUSHRASA-N
XLogP3.04
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid (CID 22093322) is (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid is COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(C)CCCO2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid?
The InChIKey is BYRKTALPFLWGRH-HXBUSHRASA-N. The full InChI is InChI=1S/C22H25NO5/c1-22(12-5-13-28-22)21(26)23-18(20(24)25)14-15-8-10-16(11-9-15)17-6-3-4-7-19(17)27-2/h3-4,6-11,18H,5,12-14H2,1-2H3,(H,23,26)(H,24,25)/t18-,22?/m0/s1.
What are the key properties of (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid?
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid has a molecular weight of 383.44 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 22093322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).