[(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C18H18ClN3O5 — CID 8727377

IUPAC[(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESC[C@@H](OC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O5/c1-11(13-3-2-4-15(9-13)22(25)26)27-17(23)10-16(21-18(20)24)12-5-7-14(19)8-6-12/h2-9,11,16H,10H2,1H3,(H3,20,21,24)/t11-,16-/m1/s1
InChIKeyXKBRRTRVQMPMPG-BDJLRTHQSA-N
MW391.81 g/mol
LogP3.65
Rot. Bonds7

About [(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8727377) has the molecular formula C18H18ClN3O5 and a molecular weight of 391.81 g/mol. Its IUPAC name is [(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8727377
Molecular FormulaC18H18ClN3O5
Molecular Weight391.81 g/mol
Exact Mass391.09
IUPAC Name[(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESC[C@@H](OC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O5/c1-11(13-3-2-4-15(9-13)22(25)26)27-17(23)10-16(21-18(20)24)12-5-7-14(19)8-6-12/h2-9,11,16H,10H2,1H3,(H3,20,21,24)/t11-,16-/m1/s1
InChIKeyXKBRRTRVQMPMPG-BDJLRTHQSA-N
XLogP3.65
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.65
H-Bond Donors ≤ 52
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'}

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Related Compounds

[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606825
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727553
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727558
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 9060375
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608232
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727439
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727517
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607943
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607852
1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate
CID 87675722
chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 165440771

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8727377) is [(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is C[C@@H](OC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is XKBRRTRVQMPMPG-BDJLRTHQSA-N. The full InChI is InChI=1S/C18H18ClN3O5/c1-11(13-3-2-4-15(9-13)22(25)26)27-17(23)10-16(21-18(20)24)12-5-7-14(19)8-6-12/h2-9,11,16H,10H2,1H3,(H3,20,21,24)/t11-,16-/m1/s1.
What are the key properties of [(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
[(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 391.81 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8727377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).