2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid

C31H29ClN2O4 — CID 22888761

IUPAC2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(-c2cccc(CNCCc3ccc(O)cc3)c2)cc1)C(=O)O)c1ccccc1Cl
InChIInChI=1S/C31H29ClN2O4/c32-28-7-2-1-6-27(28)30(36)34-29(31(37)38)19-22-8-12-24(13-9-22)25-5-3-4-23(18-25)20-33-17-16-21-10-14-26(35)15-11-21/h1-15,18,29,33,35H,16-17,19-20H2,(H,34,36)(H,37,38)
InChIKeyLDDBKVBDONLPAU-UHFFFAOYSA-N
MW529.04 g/mol
LogP5.47
Rot. Bonds11

About 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid

2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid (PubChem CID 22888761) has the molecular formula C31H29ClN2O4 and a molecular weight of 529.04 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid
PubChem CID22888761
Molecular FormulaC31H29ClN2O4
Molecular Weight529.04 g/mol
Exact Mass528.18
IUPAC Name2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(-c2cccc(CNCCc3ccc(O)cc3)c2)cc1)C(=O)O)c1ccccc1Cl
InChIInChI=1S/C31H29ClN2O4/c32-28-7-2-1-6-27(28)30(36)34-29(31(37)38)19-22-8-12-24(13-9-22)25-5-3-4-23(18-25)20-33-17-16-21-10-14-26(35)15-11-21/h1-15,18,29,33,35H,16-17,19-20H2,(H,34,36)(H,37,38)
InChIKeyLDDBKVBDONLPAU-UHFFFAOYSA-N
XLogP5.47
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[3-(4-hydroxyphenyl)propanoylamino]methyl]phenyl]phenyl]propanoic acid
CID 59834261
(2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 59687512
3-[4-[3-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 22888848
3-[4-[3-[(carboxymethylamino)methyl]phenyl]-2-methylphenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 143139769
(2S)-3-[4-[4-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 59916150
2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid
CID 22094782
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-2-[[(2S)-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 155989672
bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine
CID 70569560
(2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717530
(2S)-2-[(5-acetamido-2-chlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 50979805
(2S)-3-[3-(4-hydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815456

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid (CID 22888761) is 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid is O=C(NC(Cc1ccc(-c2cccc(CNCCc3ccc(O)cc3)c2)cc1)C(=O)O)c1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid?
The InChIKey is LDDBKVBDONLPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN2O4/c32-28-7-2-1-6-27(28)30(36)34-29(31(37)38)19-22-8-12-24(13-9-22)25-5-3-4-23(18-25)20-33-17-16-21-10-14-26(35)15-11-21/h1-15,18,29,33,35H,16-17,19-20H2,(H,34,36)(H,37,38).
What are the key properties of 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid?
2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid has a molecular weight of 529.04 g/mol, XLogP of 5.47, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)amino]-3-[4-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 22888761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).