(2S)-2-[(4-methylbenzoyl)amino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid

C25H25NO4 — CID 71460169

IUPAC(2S)-2-[(4-methylbenzoyl)amino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccc(OCCc3ccccc3)cc2)C(=O)O)cc1
InChIInChI=1S/C25H25NO4/c1-18-7-11-21(12-8-18)24(27)26-23(25(28)29)17-20-9-13-22(14-10-20)30-16-15-19-5-3-2-4-6-19/h2-14,23H,15-17H2,1H3,(H,26,27)(H,28,29)/t23-/m0/s1
InChIKeyOOUSNVIOISIYAN-QHCPKHFHSA-N
MW403.48 g/mol
LogP4.04
Rot. Bonds9

About (2S)-2-[(4-methylbenzoyl)amino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid

(2S)-2-[(4-methylbenzoyl)amino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid (PubChem CID 71460169) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is (2S)-2-[(4-methylbenzoyl)amino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylbenzoyl)amino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid
PubChem CID71460169
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name(2S)-2-[(4-methylbenzoyl)amino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccc(OCCc3ccccc3)cc2)C(=O)O)cc1
InChIInChI=1S/C25H25NO4/c1-18-7-11-21(12-8-18)24(27)26-23(25(28)29)17-20-9-13-22(14-10-20)30-16-15-19-5-3-2-4-6-19/h2-14,23H,15-17H2,1H3,(H,26,27)(H,28,29)/t23-/m0/s1
InChIKeyOOUSNVIOISIYAN-QHCPKHFHSA-N
XLogP4.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylbenzoyl)amino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(4-methylbenzoyl)amino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid (CID 71460169) is (2S)-2-[(4-methylbenzoyl)amino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-methylbenzoyl)amino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(4-methylbenzoyl)amino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid is Cc1ccc(C(=O)N[C@@H](Cc2ccc(OCCc3ccccc3)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methylbenzoyl)amino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid?
The InChIKey is OOUSNVIOISIYAN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25NO4/c1-18-7-11-21(12-8-18)24(27)26-23(25(28)29)17-20-9-13-22(14-10-20)30-16-15-19-5-3-2-4-6-19/h2-14,23H,15-17H2,1H3,(H,26,27)(H,28,29)/t23-/m0/s1.
What are the key properties of (2S)-2-[(4-methylbenzoyl)amino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid?
(2S)-2-[(4-methylbenzoyl)amino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid has a molecular weight of 403.48 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylbenzoyl)amino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 71460169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).