3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid

C24H25NO4 — CID 69225556

IUPAC3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C24H25NO4/c1-28-21-14-13-19(15-22(21)29-2)20(16-23(26)27)25-24(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,20,24-25H,16H2,1-2H3,(H,26,27)
InChIKeyNLMPEYMMPNHZNE-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.60
Rot. Bonds9

About 3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid

3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 69225556) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID69225556
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C24H25NO4/c1-28-21-14-13-19(15-22(21)29-2)20(16-23(26)27)25-24(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,20,24-25H,16H2,1-2H3,(H,26,27)
InChIKeyNLMPEYMMPNHZNE-UHFFFAOYSA-N
XLogP4.60
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69230254
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 1271468
3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
CID 45433011
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6926087
(3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 51519338
3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
CID 45461382
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 7311220
3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 119167083
(3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 1267320
3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid
CID 45432854
3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid
CID 120512487

Frequently Asked Questions

What is the IUPAC name of 3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid (CID 69225556) is 3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)NC(c2ccccc2)c2ccccc2)cc1OC.
What is the InChIKey of 3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is NLMPEYMMPNHZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-28-21-14-13-19(15-22(21)29-2)20(16-23(26)27)25-24(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,20,24-25H,16H2,1-2H3,(H,26,27).
What are the key properties of 3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid?
3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 391.47 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 69225556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).