(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoic acid

C25H26FNO3 — CID 139413516

IUPAC(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)N(Cc2ccccc2)[C@@H](C)c2ccccc2)cc1F
InChIInChI=1S/C25H26FNO3/c1-18(20-11-7-4-8-12-20)27(17-19-9-5-3-6-10-19)23(16-25(28)29)21-13-14-24(30-2)22(26)15-21/h3-15,18,23H,16-17H2,1-2H3,(H,28,29)/t18-,23-/m0/s1
InChIKeyFXKAENXRIWTNRF-MBSDFSHPSA-N
MW407.49 g/mol
LogP5.61
Rot. Bonds9

About (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoic acid

(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoic acid (PubChem CID 139413516) has the molecular formula C25H26FNO3 and a molecular weight of 407.49 g/mol. Its IUPAC name is (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoic acid
PubChem CID139413516
Molecular FormulaC25H26FNO3
Molecular Weight407.49 g/mol
Exact Mass407.19
IUPAC Name(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)N(Cc2ccccc2)[C@@H](C)c2ccccc2)cc1F
InChIInChI=1S/C25H26FNO3/c1-18(20-11-7-4-8-12-20)27(17-19-9-5-3-6-10-19)23(16-25(28)29)21-13-14-24(30-2)22(26)15-21/h3-15,18,23H,16-17H2,1-2H3,(H,28,29)/t18-,23-/m0/s1
InChIKeyFXKAENXRIWTNRF-MBSDFSHPSA-N
XLogP5.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoic acid (CID 139413516) is (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoic acid is COc1ccc([C@H](CC(=O)O)N(Cc2ccccc2)[C@@H](C)c2ccccc2)cc1F.
What is the InChIKey of (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
The InChIKey is FXKAENXRIWTNRF-MBSDFSHPSA-N. The full InChI is InChI=1S/C25H26FNO3/c1-18(20-11-7-4-8-12-20)27(17-19-9-5-3-6-10-19)23(16-25(28)29)21-13-14-24(30-2)22(26)15-21/h3-15,18,23H,16-17H2,1-2H3,(H,28,29)/t18-,23-/m0/s1.
What are the key properties of (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoic acid?
(3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoic acid has a molecular weight of 407.49 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 139413516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).