(2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid

C32H32F2N2O4 — CID 127036014

IUPAC(2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid
SMILESN[C@@H](CCN(Cc1ccccc1OCc1ccc(F)cc1)Cc1ccccc1OCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C32H32F2N2O4/c33-27-13-9-23(10-14-27)21-39-30-7-3-1-5-25(30)19-36(18-17-29(35)32(37)38)20-26-6-2-4-8-31(26)40-22-24-11-15-28(34)16-12-24/h1-16,29H,17-22,35H2,(H,37,38)/t29-/m0/s1
InChIKeyIWIYOBMPFZAQBZ-LJAQVGFWSA-N
MW546.61 g/mol
LogP5.93
Rot. Bonds14

About (2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid

(2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid (PubChem CID 127036014) has the molecular formula C32H32F2N2O4 and a molecular weight of 546.61 g/mol. Its IUPAC name is (2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid
PubChem CID127036014
Molecular FormulaC32H32F2N2O4
Molecular Weight546.61 g/mol
Exact Mass546.23
IUPAC Name(2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid
SMILESN[C@@H](CCN(Cc1ccccc1OCc1ccc(F)cc1)Cc1ccccc1OCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C32H32F2N2O4/c33-27-13-9-23(10-14-27)21-39-30-7-3-1-5-25(30)19-36(18-17-29(35)32(37)38)20-26-6-2-4-8-31(26)40-22-24-11-15-28(34)16-12-24/h1-16,29H,17-22,35H2,(H,37,38)/t29-/m0/s1
InChIKeyIWIYOBMPFZAQBZ-LJAQVGFWSA-N
XLogP5.93
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-4-[bis[[2-(pyridin-3-ylmethoxy)phenyl]methyl]amino]butanoic acid
CID 155922207
(2S)-2-amino-4-[[5-(difluoromethyl)-2-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 153465628
(2S)-2-amino-4-[[2-[(3-methylphenyl)methoxy]phenyl]methyl-(pyridin-4-ylmethyl)amino]butanoic acid
CID 170716882
(2S)-2-amino-4-[[2-chloro-6-[(3-methylphenyl)methoxy]phenyl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 146476522
(2R)-2-amino-4-[bis[(2-pyridin-2-yloxyphenyl)methyl]amino]butanoic acid
CID 155922197
(2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 146476630
2-amino-4-[[2-(4-chlorophenoxy)phenyl]methyl-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 155391074
(2S)-2-amino-4-[bis[[2-(4-chlorophenoxy)phenyl]methyl]amino]butanoic acid
CID 127035812
(2S)-2-amino-4-[[6-[(3-methylphenyl)methoxy]-1-benzofuran-7-yl]methyl-[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
CID 146476617
(Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689354
(2S)-2-amino-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl-[[2-(2-fluorophenoxy)phenyl]methyl]amino]butanoic acid;N-[(2S)-6-[2-[(4-chlorophenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid;2-(2-fluorophenoxy)benzaldehyde;methane
CID 167602717
N,2-bis(4-fluorophenyl)-N-[2-(2-phenylmethoxyphenyl)ethyl]acetamide
CID 23440757

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid (CID 127036014) is (2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid is N[C@@H](CCN(Cc1ccccc1OCc1ccc(F)cc1)Cc1ccccc1OCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid?
The InChIKey is IWIYOBMPFZAQBZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H32F2N2O4/c33-27-13-9-23(10-14-27)21-39-30-7-3-1-5-25(30)19-36(18-17-29(35)32(37)38)20-26-6-2-4-8-31(26)40-22-24-11-15-28(34)16-12-24/h1-16,29H,17-22,35H2,(H,37,38)/t29-/m0/s1.
What are the key properties of (2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid?
(2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid has a molecular weight of 546.61 g/mol, XLogP of 5.93, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[bis[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 127036014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).