(2S)-2-[[4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid

C28H32N2O5 — CID 59393826

IUPAC(2S)-2-[[4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
SMILESCOc1ccc(C(C)Nc2cccc(-c3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(C)c3)c2)cc1OC
InChIInChI=1S/C28H32N2O5/c1-16-12-22(13-17(2)26(16)27(31)30-19(4)28(32)33)21-8-7-9-23(14-21)29-18(3)20-10-11-24(34-5)25(15-20)35-6/h7-15,18-19,29H,1-6H3,(H,30,31)(H,32,33)/t18?,19-/m0/s1
InChIKeyLNEYDVHBYGNHCR-GGYWPGCISA-N
MW476.57 g/mol
LogP5.36
Rot. Bonds9

About (2S)-2-[[4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid

(2S)-2-[[4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid (PubChem CID 59393826) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (2S)-2-[[4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
PubChem CID59393826
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(2S)-2-[[4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
SMILESCOc1ccc(C(C)Nc2cccc(-c3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(C)c3)c2)cc1OC
InChIInChI=1S/C28H32N2O5/c1-16-12-22(13-17(2)26(16)27(31)30-19(4)28(32)33)21-8-7-9-23(14-21)29-18(3)20-10-11-24(34-5)25(15-20)35-6/h7-15,18-19,29H,1-6H3,(H,30,31)(H,32,33)/t18?,19-/m0/s1
InChIKeyLNEYDVHBYGNHCR-GGYWPGCISA-N
XLogP5.36
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
CID 67538163
2-[[4-[3-[[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
CID 67538028
2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid
CID 54959912
N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline
CID 46021712
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-fluoroaniline
CID 43194273
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,6-difluorobenzamide
CID 42563500
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(1-phenylethyl)oxamide
CID 108507825
(2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid
CID 46701277
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzamide
CID 2894493
3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline
CID 43107503
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 43874097
2-anilino-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide;hydrochloride
CID 119720016

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid (CID 59393826) is (2S)-2-[[4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid is COc1ccc(C(C)Nc2cccc(-c3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(C)c3)c2)cc1OC.
What is the InChIKey of (2S)-2-[[4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid?
The InChIKey is LNEYDVHBYGNHCR-GGYWPGCISA-N. The full InChI is InChI=1S/C28H32N2O5/c1-16-12-22(13-17(2)26(16)27(31)30-19(4)28(32)33)21-8-7-9-23(14-21)29-18(3)20-10-11-24(34-5)25(15-20)35-6/h7-15,18-19,29H,1-6H3,(H,30,31)(H,32,33)/t18?,19-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid?
(2S)-2-[[4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid has a molecular weight of 476.57 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 59393826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).