(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid

C30H29NO3 — CID 10575593

IUPAC(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H29NO3/c32-30(33)29(20-24-16-18-28(19-17-24)34-23-27-14-8-3-9-15-27)31(21-25-10-4-1-5-11-25)22-26-12-6-2-7-13-26/h1-19,29H,20-23H2,(H,32,33)/t29-/m0/s1
InChIKeyACFQIGRQFCYRLD-LJAQVGFWSA-N
MW451.57 g/mol
LogP5.96
Rot. Bonds11

About (2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid

(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 10575593) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is (2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID10575593
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Name(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H29NO3/c32-30(33)29(20-24-16-18-28(19-17-24)34-23-27-14-8-3-9-15-27)31(21-25-10-4-1-5-11-25)22-26-12-6-2-7-13-26/h1-19,29H,20-23H2,(H,32,33)/t29-/m0/s1
InChIKeyACFQIGRQFCYRLD-LJAQVGFWSA-N
XLogP5.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid
CID 146659614
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059
strontium;hydride;2-methoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 173177558
3,3-dihydroxy-2-[[4-(phenoxymethyl)phenyl]methyl]propanoic acid
CID 123215162
4-O-tert-butyl 1-O-methyl (2R)-3-[(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]-2-propylbutanedioate
CID 10532417
N-ethyl-N-propan-2-ylpropan-2-amine;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 70444434
benzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate
CID 42626105
(2R)-2-(diethylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 98822896

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid (CID 10575593) is (2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is ACFQIGRQFCYRLD-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H29NO3/c32-30(33)29(20-24-16-18-28(19-17-24)34-23-27-14-8-3-9-15-27)31(21-25-10-4-1-5-11-25)22-26-12-6-2-7-13-26/h1-19,29H,20-23H2,(H,32,33)/t29-/m0/s1.
What are the key properties of (2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid?
(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 451.57 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 10575593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).