[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate

C18H15Cl3N2O5 — CID 41320066

IUPAC[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl3N2O5/c1-9(13-5-3-11(19)7-15(13)20)22-17(24)10(2)28-18(25)14-6-4-12(23(26)27)8-16(14)21/h3-10H,1-2H3,(H,22,24)/t9-,10+/m1/s1
InChIKeyMBSDNHLEUJTOKR-ZJUUUORDSA-N
MW445.69 g/mol
LogP4.98
Rot. Bonds6

About [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate

[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate (PubChem CID 41320066) has the molecular formula C18H15Cl3N2O5 and a molecular weight of 445.69 g/mol. Its IUPAC name is [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
PubChem CID41320066
Molecular FormulaC18H15Cl3N2O5
Molecular Weight445.69 g/mol
Exact Mass444.00
IUPAC Name[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl3N2O5/c1-9(13-5-3-11(19)7-15(13)20)22-17(24)10(2)28-18(25)14-6-4-12(23(26)27)8-16(14)21/h3-10H,1-2H3,(H,22,24)/t9-,10+/m1/s1
InChIKeyMBSDNHLEUJTOKR-ZJUUUORDSA-N
XLogP4.98
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.69
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate 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

[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476731
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 16958687
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454967
(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide
CID 7865460
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 7931915
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862773
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312689
[(2S)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312688
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 7648647
[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7035435
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785320
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749541

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate (CID 41320066) is [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate is C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
The InChIKey is MBSDNHLEUJTOKR-ZJUUUORDSA-N. The full InChI is InChI=1S/C18H15Cl3N2O5/c1-9(13-5-3-11(19)7-15(13)20)22-17(24)10(2)28-18(25)14-6-4-12(23(26)27)8-16(14)21/h3-10H,1-2H3,(H,22,24)/t9-,10+/m1/s1.
What are the key properties of [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate has a molecular weight of 445.69 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 41320066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).