2-[2-[[3,5-bis[3-(1-amino-2-hydroxyethyl)phenyl]benzoyl]amino]phenyl]acetic acid

C31H31N3O5 — CID 123304716

IUPAC2-[2-[[3,5-bis[3-(1-amino-2-hydroxyethyl)phenyl]benzoyl]amino]phenyl]acetic acid
SMILESNC(CO)c1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc(-c3cccc(C(N)CO)c3)c2)c1
InChIInChI=1S/C31H31N3O5/c32-27(17-35)21-8-3-6-19(11-21)24-13-25(20-7-4-9-22(12-20)28(33)18-36)15-26(14-24)31(39)34-29-10-2-1-5-23(29)16-30(37)38/h1-15,27-28,35-36H,16-18,32-33H2,(H,34,39)(H,37,38)
InChIKeyPZJSFSUTSXTSIP-UHFFFAOYSA-N
MW525.61 g/mol
LogP3.88
Rot. Bonds10

About 2-[2-[[3,5-bis[3-(1-amino-2-hydroxyethyl)phenyl]benzoyl]amino]phenyl]acetic acid

2-[2-[[3,5-bis[3-(1-amino-2-hydroxyethyl)phenyl]benzoyl]amino]phenyl]acetic acid (PubChem CID 123304716) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-[2-[[3,5-bis[3-(1-amino-2-hydroxyethyl)phenyl]benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3,5-bis[3-(1-amino-2-hydroxyethyl)phenyl]benzoyl]amino]phenyl]acetic acid
PubChem CID123304716
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Name2-[2-[[3,5-bis[3-(1-amino-2-hydroxyethyl)phenyl]benzoyl]amino]phenyl]acetic acid
SMILESNC(CO)c1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc(-c3cccc(C(N)CO)c3)c2)c1
InChIInChI=1S/C31H31N3O5/c32-27(17-35)21-8-3-6-19(11-21)24-13-25(20-7-4-9-22(12-20)28(33)18-36)15-26(14-24)31(39)34-29-10-2-1-5-23(29)16-30(37)38/h1-15,27-28,35-36H,16-18,32-33H2,(H,34,39)(H,37,38)
InChIKeyPZJSFSUTSXTSIP-UHFFFAOYSA-N
XLogP3.88
TPSA158.90 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 53.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-2-(3-phenylphenyl)ethanol
CID 77130058
2-[2-[3-[3-(1-amino-3-hydroxypropyl)phenyl]anilino]phenyl]acetic acid
CID 144778265
2-[2-[(3-iodobenzoyl)amino]phenyl]acetic acid
CID 62535527
2-[2-[[3-amino-5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluorophenyl]methoxy]phenyl]acetic acid
CID 121347530
2-[2-[(3-bromobenzoyl)amino]phenyl]acetic acid
CID 62537049
2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-(2-methoxyethylamino)benzoyl]amino]phenyl]acetic acid
CID 121379625
3-[(1S)-1-amino-2-hydroxyethyl]benzoic acid
CID 55278123
2-[2-[[5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluoro-3-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 123971213
2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzoyl]amino]phenyl]acetic acid
CID 138811017
2-[2-[(2-iodobenzoyl)amino]phenyl]acetic acid
CID 62535711
2-[2-(pyridazine-4-carbonylamino)phenyl]acetic acid
CID 112555123
2-[2-[(5-hydroxypyridine-3-carbonyl)amino]phenyl]acetic acid
CID 63849973

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-bis[3-(1-amino-2-hydroxyethyl)phenyl]benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3,5-bis[3-(1-amino-2-hydroxyethyl)phenyl]benzoyl]amino]phenyl]acetic acid (CID 123304716) is 2-[2-[[3,5-bis[3-(1-amino-2-hydroxyethyl)phenyl]benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3,5-bis[3-(1-amino-2-hydroxyethyl)phenyl]benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3,5-bis[3-(1-amino-2-hydroxyethyl)phenyl]benzoyl]amino]phenyl]acetic acid is NC(CO)c1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc(-c3cccc(C(N)CO)c3)c2)c1.
What is the InChIKey of 2-[2-[[3,5-bis[3-(1-amino-2-hydroxyethyl)phenyl]benzoyl]amino]phenyl]acetic acid?
The InChIKey is PZJSFSUTSXTSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c32-27(17-35)21-8-3-6-19(11-21)24-13-25(20-7-4-9-22(12-20)28(33)18-36)15-26(14-24)31(39)34-29-10-2-1-5-23(29)16-30(37)38/h1-15,27-28,35-36H,16-18,32-33H2,(H,34,39)(H,37,38).
What are the key properties of 2-[2-[[3,5-bis[3-(1-amino-2-hydroxyethyl)phenyl]benzoyl]amino]phenyl]acetic acid?
2-[2-[[3,5-bis[3-(1-amino-2-hydroxyethyl)phenyl]benzoyl]amino]phenyl]acetic acid has a molecular weight of 525.61 g/mol, XLogP of 3.88, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,5-bis[3-(1-amino-2-hydroxyethyl)phenyl]benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 123304716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).