(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2-methylphenoxy)phenyl]propanoic acid

C31H31NO3 — CID 135367602

IUPAC(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2-methylphenoxy)phenyl]propanoic acid
SMILESCc1ccccc1Oc1ccc([C@H](CC(=O)O)N(Cc2ccccc2)[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C31H31NO3/c1-23-11-9-10-16-30(23)35-28-19-17-27(18-20-28)29(21-31(33)34)32(22-25-12-5-3-6-13-25)24(2)26-14-7-4-8-15-26/h3-20,24,29H,21-22H2,1-2H3,(H,33,34)/t24-,29+/m1/s1
InChIKeyHLKJISOMGQHGBJ-GIGWZHCTSA-N
MW465.59 g/mol
LogP7.57
Rot. Bonds10

About (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2-methylphenoxy)phenyl]propanoic acid

(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2-methylphenoxy)phenyl]propanoic acid (PubChem CID 135367602) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2-methylphenoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2-methylphenoxy)phenyl]propanoic acid
PubChem CID135367602
Molecular FormulaC31H31NO3
Molecular Weight465.59 g/mol
Exact Mass465.23
IUPAC Name(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2-methylphenoxy)phenyl]propanoic acid
SMILESCc1ccccc1Oc1ccc([C@H](CC(=O)O)N(Cc2ccccc2)[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C31H31NO3/c1-23-11-9-10-16-30(23)35-28-19-17-27(18-20-28)29(21-31(33)34)32(22-25-12-5-3-6-13-25)24(2)26-14-7-4-8-15-26/h3-20,24,29H,21-22H2,1-2H3,(H,33,34)/t24-,29+/m1/s1
InChIKeyHLKJISOMGQHGBJ-GIGWZHCTSA-N
XLogP7.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid
CID 135367595
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid
CID 135367578
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 135367190
methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate
CID 59896331
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid
CID 135367293
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid
CID 175004578
3-[benzyl(1-phenylethyl)amino]-3-[3-(2,3-dimethylphenyl)phenyl]propanoic acid
CID 135367317
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 175017184
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid
CID 135366817
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
benzyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate
CID 134836354
3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 135366911

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2-methylphenoxy)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2-methylphenoxy)phenyl]propanoic acid (CID 135367602) is (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2-methylphenoxy)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2-methylphenoxy)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2-methylphenoxy)phenyl]propanoic acid is Cc1ccccc1Oc1ccc([C@H](CC(=O)O)N(Cc2ccccc2)[C@H](C)c2ccccc2)cc1.
What is the InChIKey of (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2-methylphenoxy)phenyl]propanoic acid?
The InChIKey is HLKJISOMGQHGBJ-GIGWZHCTSA-N. The full InChI is InChI=1S/C31H31NO3/c1-23-11-9-10-16-30(23)35-28-19-17-27(18-20-28)29(21-31(33)34)32(22-25-12-5-3-6-13-25)24(2)26-14-7-4-8-15-26/h3-20,24,29H,21-22H2,1-2H3,(H,33,34)/t24-,29+/m1/s1.
What are the key properties of (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2-methylphenoxy)phenyl]propanoic acid?
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2-methylphenoxy)phenyl]propanoic acid has a molecular weight of 465.59 g/mol, XLogP of 7.57, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2-methylphenoxy)phenyl]propanoic acid is sourced from PubChem (CID 135367602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).