[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate

C24H19Cl3N2O5 — CID 44574169

IUPAC[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl3N2O5/c1-14(28-24(32)33-13-15-5-3-2-4-6-15)23(31)34-21-10-7-16(25)11-18(21)22(30)29-17-8-9-19(26)20(27)12-17/h2-12,14H,13H2,1H3,(H,28,32)(H,29,30)/t14-/m0/s1
InChIKeyNHFNDNPFUJXAIC-AWEZNQCLSA-N
MW521.78 g/mol
LogP6.12
Rot. Bonds7

About [4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate

[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 44574169) has the molecular formula C24H19Cl3N2O5 and a molecular weight of 521.78 g/mol. Its IUPAC name is [4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID44574169
Molecular FormulaC24H19Cl3N2O5
Molecular Weight521.78 g/mol
Exact Mass520.04
IUPAC Name[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl3N2O5/c1-14(28-24(32)33-13-15-5-3-2-4-6-15)23(31)34-21-10-7-16(25)11-18(21)22(30)29-17-8-9-19(26)20(27)12-17/h2-12,14H,13H2,1H3,(H,28,32)(H,29,30)/t14-/m0/s1
InChIKeyNHFNDNPFUJXAIC-AWEZNQCLSA-N
XLogP6.12
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.78
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 44574093
[5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate
CID 50907950
benzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate
CID 59135228
benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate
CID 59848583
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] N-phenylcarbamate
CID 127028067
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
benzyl N-[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11844932
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
(2-butan-2-ylphenyl) 2-(phenylmethoxycarbonylamino)propanoate
CID 141165166
[5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] benzoate
CID 86575054
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylmethoxybenzamide
CID 8799672

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate (CID 44574169) is [4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate is C[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is NHFNDNPFUJXAIC-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H19Cl3N2O5/c1-14(28-24(32)33-13-15-5-3-2-4-6-15)23(31)34-21-10-7-16(25)11-18(21)22(30)29-17-8-9-19(26)20(27)12-17/h2-12,14H,13H2,1H3,(H,28,32)(H,29,30)/t14-/m0/s1.
What are the key properties of [4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate?
[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 521.78 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 44574169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).