2-[[3-phenyl-2-[[3-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]propanoyl]amino]propanoic acid

C25H31N3O5 — CID 77473540

IUPAC2-[[3-phenyl-2-[[3-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccccc1)NC(=O)c1cccc(OCCN2CCCC2)c1)C(=O)O
InChIInChI=1S/C25H31N3O5/c1-18(25(31)32)26-24(30)22(16-19-8-3-2-4-9-19)27-23(29)20-10-7-11-21(17-20)33-15-14-28-12-5-6-13-28/h2-4,7-11,17-18,22H,5-6,12-16H2,1H3,(H,26,30)(H,27,29)(H,31,32)
InChIKeyAAKYHBLBSZXVEM-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.09
Rot. Bonds11

About 2-[[3-phenyl-2-[[3-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]propanoyl]amino]propanoic acid

2-[[3-phenyl-2-[[3-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 77473540) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[[3-phenyl-2-[[3-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-phenyl-2-[[3-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]propanoyl]amino]propanoic acid
PubChem CID77473540
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name2-[[3-phenyl-2-[[3-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]propanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccccc1)NC(=O)c1cccc(OCCN2CCCC2)c1)C(=O)O
InChIInChI=1S/C25H31N3O5/c1-18(25(31)32)26-24(30)22(16-19-8-3-2-4-9-19)27-23(29)20-10-7-11-21(17-20)33-15-14-28-12-5-6-13-28/h2-4,7-11,17-18,22H,5-6,12-16H2,1H3,(H,26,30)(H,27,29)(H,31,32)
InChIKeyAAKYHBLBSZXVEM-UHFFFAOYSA-N
XLogP2.09
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[3-phenyl-2-[[3-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

3-phenyl-2-[[4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoyl]amino]propanoic acid
CID 58748865
3-phenyl-2-[(3-propoxybenzoyl)amino]propanoic acid
CID 119165643
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-methoxy-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzamide
CID 110347364
N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]benzamide
CID 3880826
2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid
CID 82043303
(2S)-2-[[(2R)-2-benzamido-3-naphthalen-2-ylpropanoyl]amino]propanoic acid
CID 71136157
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 102602635
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]propanoate
CID 2282453
methyl (2S)-3-phenyl-2-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoate
CID 66912841
2-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-3-phenylpropanoic acid
CID 119165878
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650

Frequently Asked Questions

What is the IUPAC name of 2-[[3-phenyl-2-[[3-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-phenyl-2-[[3-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]propanoyl]amino]propanoic acid (CID 77473540) is 2-[[3-phenyl-2-[[3-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-phenyl-2-[[3-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-phenyl-2-[[3-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]propanoyl]amino]propanoic acid is CC(NC(=O)C(Cc1ccccc1)NC(=O)c1cccc(OCCN2CCCC2)c1)C(=O)O.
What is the InChIKey of 2-[[3-phenyl-2-[[3-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is AAKYHBLBSZXVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-18(25(31)32)26-24(30)22(16-19-8-3-2-4-9-19)27-23(29)20-10-7-11-21(17-20)33-15-14-28-12-5-6-13-28/h2-4,7-11,17-18,22H,5-6,12-16H2,1H3,(H,26,30)(H,27,29)(H,31,32).
What are the key properties of 2-[[3-phenyl-2-[[3-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]propanoyl]amino]propanoic acid?
2-[[3-phenyl-2-[[3-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 453.54 g/mol, XLogP of 2.09, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-phenyl-2-[[3-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 77473540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).