4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid

C23H21ClN2O4 — CID 70328500

IUPAC4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(Cl)ccc1OCc1ccccc1N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H21ClN2O4/c1-14(15-6-8-16(9-7-15)23(28)29)26-22(27)19-12-18(24)10-11-21(19)30-13-17-4-2-3-5-20(17)25/h2-12,14H,13,25H2,1H3,(H,26,27)(H,28,29)/t14-/m0/s1
InChIKeyTVRGHEABHVKRMK-AWEZNQCLSA-N
MW424.88 g/mol
LogP4.69
Rot. Bonds7

About 4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid (PubChem CID 70328500) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is 4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid
PubChem CID70328500
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Name4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(Cl)ccc1OCc1ccccc1N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H21ClN2O4/c1-14(15-6-8-16(9-7-15)23(28)29)26-22(27)19-12-18(24)10-11-21(19)30-13-17-4-2-3-5-20(17)25/h2-12,14H,13,25H2,1H3,(H,26,27)(H,28,29)/t14-/m0/s1
InChIKeyTVRGHEABHVKRMK-AWEZNQCLSA-N
XLogP4.69
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid
CID 69346846
5-chloro-2-(3-methylbutoxy)-N-[(1S)-1-phenylethyl]benzamide
CID 141125104
5-chloro-2-[2-(2-fluorophenyl)ethoxy]-N-[(1S)-1-phenylethyl]benzamide
CID 141125141
5-chloro-2-[(2,4-difluorophenoxy)methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 141125072
4-[(1S)-1-[[5-chloro-2-(2,3-difluorophenoxy)benzoyl]amino]ethyl]benzoic acid
CID 11510286
4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid
CID 73016543
ethyl 4-[(1S)-1-[[5-chloro-2-(2-propan-2-yloxyethoxy)benzoyl]amino]ethyl]benzoate
CID 68880285
N-[1-(4-aminophenyl)ethyl]-5-chloro-2-methoxybenzamide
CID 43297510
methyl 4-[(1S)-1-[[5-chloro-2-[(2,3-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoate
CID 68863815
4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905391
4-methoxy-3-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid
CID 129054309
N-[(1S)-1-(4-chlorophenyl)ethyl]-3,4-diethoxybenzamide
CID 8751607

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid (CID 70328500) is 4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(Cl)ccc1OCc1ccccc1N)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid?
The InChIKey is TVRGHEABHVKRMK-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-14(15-6-8-16(9-7-15)23(28)29)26-22(27)19-12-18(24)10-11-21(19)30-13-17-4-2-3-5-20(17)25/h2-12,14H,13,25H2,1H3,(H,26,27)(H,28,29)/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid has a molecular weight of 424.88 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 70328500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).