(2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C39H38N2O5 — CID 66912654

IUPAC(2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1ccc(OCCN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C39H38N2O5/c42-38(40-37(39(43)44)26-30-16-20-36(21-17-30)46-29-33-14-8-3-9-15-33)34-18-22-35(23-19-34)45-25-24-41(27-31-10-4-1-5-11-31)28-32-12-6-2-7-13-32/h1-23,37H,24-29H2,(H,40,42)(H,43,44)/t37-/m0/s1
InChIKeyJYPJZXYLJWQXBT-QNGWXLTQSA-N
MW614.74 g/mol
LogP6.77
Rot. Bonds16

About (2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

(2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 66912654) has the molecular formula C39H38N2O5 and a molecular weight of 614.74 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID66912654
Molecular FormulaC39H38N2O5
Molecular Weight614.74 g/mol
Exact Mass614.28
IUPAC Name(2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1ccc(OCCN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C39H38N2O5/c42-38(40-37(39(43)44)26-30-16-20-36(21-17-30)46-29-33-14-8-3-9-15-33)34-18-22-35(23-19-34)45-25-24-41(27-31-10-4-1-5-11-31)28-32-12-6-2-7-13-32/h1-23,37H,24-29H2,(H,40,42)(H,43,44)/t37-/m0/s1
InChIKeyJYPJZXYLJWQXBT-QNGWXLTQSA-N
XLogP6.77
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-2-yloxyethoxy)benzoyl]amino]propanoic acid
CID 66913028
2-[[3-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(3-phenoxyphenyl)propanoic acid
CID 66912967
(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid
CID 66912848
2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
2-[[6-[(4-chlorophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677412
2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677460
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131
1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide
CID 102065474

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 66912654) is (2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1ccc(OCCN(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is JYPJZXYLJWQXBT-QNGWXLTQSA-N. The full InChI is InChI=1S/C39H38N2O5/c42-38(40-37(39(43)44)26-30-16-20-36(21-17-30)46-29-33-14-8-3-9-15-33)34-18-22-35(23-19-34)45-25-24-41(27-31-10-4-1-5-11-31)28-32-12-6-2-7-13-32/h1-23,37H,24-29H2,(H,40,42)(H,43,44)/t37-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
(2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 614.74 g/mol, XLogP of 6.77, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 66912654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).