(4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

C22H17Cl2NO3 — CID 7900869

IUPAC(4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESO=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2NO3/c23-16-10-12-17(13-11-16)28-21(26)14-20(15-6-2-1-3-7-15)25-22(27)18-8-4-5-9-19(18)24/h1-13,20H,14H2,(H,25,27)/t20-/m0/s1
InChIKeyGEWNMUCSMFXYFG-FQEVSTJZSA-N
MW414.29 g/mol
LogP5.46
Rot. Bonds6

About (4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

(4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (PubChem CID 7900869) has the molecular formula C22H17Cl2NO3 and a molecular weight of 414.29 g/mol. Its IUPAC name is (4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
PubChem CID7900869
Molecular FormulaC22H17Cl2NO3
Molecular Weight414.29 g/mol
Exact Mass413.06
IUPAC Name(4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESO=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2NO3/c23-16-10-12-17(13-11-16)28-21(26)14-20(15-6-2-1-3-7-15)25-22(27)18-8-4-5-9-19(18)24/h1-13,20H,14H2,(H,25,27)/t20-/m0/s1
InChIKeyGEWNMUCSMFXYFG-FQEVSTJZSA-N
XLogP5.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.29
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198296
cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 42967927
(4-methyl-2-oxochromen-7-yl) (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 2408157
2-chloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 39374837
[2-oxo-2-(1-phenylethylamino)ethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 55306218
2-chloro-N-[1-(4-chlorophenyl)-2-hydroxyethyl]benzamide
CID 110004367
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 42160727
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198264
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198266
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7870128
3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 3806957
(4-chlorophenyl) 3-[(2-chlorobenzoyl)amino]propanoate
CID 7900882

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of (4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (CID 7900869) is (4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for (4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for (4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is GEWNMUCSMFXYFG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H17Cl2NO3/c23-16-10-12-17(13-11-16)28-21(26)14-20(15-6-2-1-3-7-15)25-22(27)18-8-4-5-9-19(18)24/h1-13,20H,14H2,(H,25,27)/t20-/m0/s1.
What are the key properties of (4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
(4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 414.29 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 7900869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).