[(1S)-1-(2-bromophenyl)ethyl] (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-methylbutanoate

C23H24BrClNO4P — CID 87147881

IUPAC[(1S)-1-(2-bromophenyl)ethyl] (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NP(=O)(Cl)Oc1cccc2ccccc12)C(=O)O[C@@H](C)c1ccccc1Br
InChIInChI=1S/C23H24BrClNO4P/c1-15(2)22(23(27)29-16(3)18-11-6-7-13-20(18)24)26-31(25,28)30-21-14-8-10-17-9-4-5-12-19(17)21/h4-16,22H,1-3H3,(H,26,28)/t16-,22-,31?/m0/s1
InChIKeyZPYNDVWEJJUELC-MEQGAGHDSA-N
MW524.78 g/mol
LogP7.25
Rot. Bonds8

About [(1S)-1-(2-bromophenyl)ethyl] (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-methylbutanoate

[(1S)-1-(2-bromophenyl)ethyl] (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-methylbutanoate (PubChem CID 87147881) has the molecular formula C23H24BrClNO4P and a molecular weight of 524.78 g/mol. Its IUPAC name is [(1S)-1-(2-bromophenyl)ethyl] (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(1S)-1-(2-bromophenyl)ethyl] (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-methylbutanoate
PubChem CID87147881
Molecular FormulaC23H24BrClNO4P
Molecular Weight524.78 g/mol
Exact Mass523.03
IUPAC Name[(1S)-1-(2-bromophenyl)ethyl] (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NP(=O)(Cl)Oc1cccc2ccccc12)C(=O)O[C@@H](C)c1ccccc1Br
InChIInChI=1S/C23H24BrClNO4P/c1-15(2)22(23(27)29-16(3)18-11-6-7-13-20(18)24)26-31(25,28)30-21-14-8-10-17-9-4-5-12-19(17)21/h4-16,22H,1-3H3,(H,26,28)/t16-,22-,31?/m0/s1
InChIKeyZPYNDVWEJJUELC-MEQGAGHDSA-N
XLogP7.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopropylmethyl 2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-methylbutanoate
CID 87148068
(3S)-3-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]butan-2-one
CID 58369210
butyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate
CID 59483399
methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-phenylpropanoate
CID 11502299
2,2-dimethylpropyl (2R)-2-[[methyl(naphthalen-1-yloxy)phosphoryl]amino]propanoate
CID 122532077
cyclohexyl 2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-2-phenylacetate
CID 87147629
[(1S)-1-(2-bromophenyl)ethyl] acetate
CID 130609094
CID 66779279
CID 66779279
1-naphthalen-1-ylethyl carbamate
CID 14959373
1-(2-bromophenyl)ethyl propanoate
CID 174661782
2,2-dimethylpropyl (2S)-2-[[tert-butyl(naphthalen-1-yloxy)phosphinothioyl]amino]propanoate
CID 122527458
[chloro(naphthalen-1-yloxy)phosphoryl] (2S)-2-[(2-methylpropan-2-yl)oxyamino]propanoate
CID 87292222

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-bromophenyl)ethyl] (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-methylbutanoate?
The IUPAC name of [(1S)-1-(2-bromophenyl)ethyl] (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-methylbutanoate (CID 87147881) is [(1S)-1-(2-bromophenyl)ethyl] (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-methylbutanoate.
What is the SMILES notation for [(1S)-1-(2-bromophenyl)ethyl] (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-methylbutanoate?
The canonical SMILES for [(1S)-1-(2-bromophenyl)ethyl] (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-methylbutanoate is CC(C)[C@H](NP(=O)(Cl)Oc1cccc2ccccc12)C(=O)O[C@@H](C)c1ccccc1Br.
What is the InChIKey of [(1S)-1-(2-bromophenyl)ethyl] (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-methylbutanoate?
The InChIKey is ZPYNDVWEJJUELC-MEQGAGHDSA-N. The full InChI is InChI=1S/C23H24BrClNO4P/c1-15(2)22(23(27)29-16(3)18-11-6-7-13-20(18)24)26-31(25,28)30-21-14-8-10-17-9-4-5-12-19(17)21/h4-16,22H,1-3H3,(H,26,28)/t16-,22-,31?/m0/s1.
What are the key properties of [(1S)-1-(2-bromophenyl)ethyl] (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-methylbutanoate?
[(1S)-1-(2-bromophenyl)ethyl] (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-methylbutanoate has a molecular weight of 524.78 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-bromophenyl)ethyl] (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 87147881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).