[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C30H24Cl2N2O5 — CID 44574093

IUPAC[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1)OCc1ccccc1
InChIInChI=1S/C30H24Cl2N2O5/c31-22-11-14-24(15-12-22)33-28(35)25-18-23(32)13-16-27(25)39-29(36)26(17-20-7-3-1-4-8-20)34-30(37)38-19-21-9-5-2-6-10-21/h1-16,18,26H,17,19H2,(H,33,35)(H,34,37)/t26-/m1/s1
InChIKeyQDPWNWSQHBOYLM-AREMUKBSSA-N
MW563.44 g/mol
LogP6.69
Rot. Bonds9

About [4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 44574093) has the molecular formula C30H24Cl2N2O5 and a molecular weight of 563.44 g/mol. Its IUPAC name is [4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID44574093
Molecular FormulaC30H24Cl2N2O5
Molecular Weight563.44 g/mol
Exact Mass562.11
IUPAC Name[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1)OCc1ccccc1
InChIInChI=1S/C30H24Cl2N2O5/c31-22-11-14-24(15-12-22)33-28(35)25-18-23(32)13-16-27(25)39-29(36)26(17-20-7-3-1-4-8-20)34-30(37)38-19-21-9-5-2-6-10-21/h1-16,18,26H,17,19H2,(H,33,35)(H,34,37)/t26-/m1/s1
InChIKeyQDPWNWSQHBOYLM-AREMUKBSSA-N
XLogP6.69
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.44
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 44574169
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] N-phenylcarbamate
CID 127028067
[5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-acetamido-3-phenylpropanoate
CID 50907950
[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
CID 87535284
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 102506148
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 134838541
[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 3-formamido-2-phenylmethoxypropanoate
CID 91386618
5-chloro-N-[(2R)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-2-hydroxybenzamide
CID 46863371
benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 43007898

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 44574093) is [4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@H](Cc1ccccc1)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1)OCc1ccccc1.
What is the InChIKey of [4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is QDPWNWSQHBOYLM-AREMUKBSSA-N. The full InChI is InChI=1S/C30H24Cl2N2O5/c31-22-11-14-24(15-12-22)33-28(35)25-18-23(32)13-16-27(25)39-29(36)26(17-20-7-3-1-4-8-20)34-30(37)38-19-21-9-5-2-6-10-21/h1-16,18,26H,17,19H2,(H,33,35)(H,34,37)/t26-/m1/s1.
What are the key properties of [4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 563.44 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 44574093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).