ethyl (2S,3S)-3-(diphenylphosphorylamino)-2-methyl-3-naphthalen-2-ylbutanoate

C29H30NO3P — CID 135003944

IUPACethyl (2S,3S)-3-(diphenylphosphorylamino)-2-methyl-3-naphthalen-2-ylbutanoate
SMILESCCOC(=O)[C@@H](C)[C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C29H30NO3P/c1-4-33-28(31)22(2)29(3,25-20-19-23-13-11-12-14-24(23)21-25)30-34(32,26-15-7-5-8-16-26)27-17-9-6-10-18-27/h5-22H,4H2,1-3H3,(H,30,32)/t22-,29+/m1/s1
InChIKeyXXYYUNMIABUISB-MNNSJKJDSA-N
MW471.54 g/mol
LogP5.77
Rot. Bonds8

About ethyl (2S,3S)-3-(diphenylphosphorylamino)-2-methyl-3-naphthalen-2-ylbutanoate

ethyl (2S,3S)-3-(diphenylphosphorylamino)-2-methyl-3-naphthalen-2-ylbutanoate (PubChem CID 135003944) has the molecular formula C29H30NO3P and a molecular weight of 471.54 g/mol. Its IUPAC name is ethyl (2S,3S)-3-(diphenylphosphorylamino)-2-methyl-3-naphthalen-2-ylbutanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-(diphenylphosphorylamino)-2-methyl-3-naphthalen-2-ylbutanoate
PubChem CID135003944
Molecular FormulaC29H30NO3P
Molecular Weight471.54 g/mol
Exact Mass471.20
IUPAC Nameethyl (2S,3S)-3-(diphenylphosphorylamino)-2-methyl-3-naphthalen-2-ylbutanoate
SMILESCCOC(=O)[C@@H](C)[C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C29H30NO3P/c1-4-33-28(31)22(2)29(3,25-20-19-23-13-11-12-14-24(23)21-25)30-34(32,26-15-7-5-8-16-26)27-17-9-6-10-18-27/h5-22H,4H2,1-3H3,(H,30,32)/t22-,29+/m1/s1
InChIKeyXXYYUNMIABUISB-MNNSJKJDSA-N
XLogP5.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3S)-3-(4-chlorophenyl)-3-(diphenylphosphorylamino)-2-methylbutanoate
CID 102027658
(2R)-N-diphenylphosphoryl-1,1,1-trifluoro-2-naphthalen-2-ylbutan-2-amine
CID 102386716
2-(diphenylphosphorylamino)-2-naphthalen-2-ylpropanenitrile
CID 135070541
butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-naphthalen-2-ylbutanoate
CID 102158743
ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-2-naphthalen-2-ylpropanoate
CID 70225025
ethyl 5-amino-2-methyl-2-naphthalen-2-ylpentanoate
CID 117049792
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
(1R)-1-diethoxyphosphoryl-1-naphthalen-2-ylethanol
CID 15260930
ethyl (2R)-3-fluoro-2-methyl-2-naphthalen-2-ylpropanoate
CID 155818749
ethyl (2R)-2-naphthalen-2-yloxypropanoate
CID 842728
diethyl 2-naphthalen-2-ylsulfonylpropanedioate
CID 134066731
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-(diphenylphosphorylamino)-2-methyl-3-naphthalen-2-ylbutanoate?
The IUPAC name of ethyl (2S,3S)-3-(diphenylphosphorylamino)-2-methyl-3-naphthalen-2-ylbutanoate (CID 135003944) is ethyl (2S,3S)-3-(diphenylphosphorylamino)-2-methyl-3-naphthalen-2-ylbutanoate.
What is the SMILES notation for ethyl (2S,3S)-3-(diphenylphosphorylamino)-2-methyl-3-naphthalen-2-ylbutanoate?
The canonical SMILES for ethyl (2S,3S)-3-(diphenylphosphorylamino)-2-methyl-3-naphthalen-2-ylbutanoate is CCOC(=O)[C@@H](C)[C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of ethyl (2S,3S)-3-(diphenylphosphorylamino)-2-methyl-3-naphthalen-2-ylbutanoate?
The InChIKey is XXYYUNMIABUISB-MNNSJKJDSA-N. The full InChI is InChI=1S/C29H30NO3P/c1-4-33-28(31)22(2)29(3,25-20-19-23-13-11-12-14-24(23)21-25)30-34(32,26-15-7-5-8-16-26)27-17-9-6-10-18-27/h5-22H,4H2,1-3H3,(H,30,32)/t22-,29+/m1/s1.
What are the key properties of ethyl (2S,3S)-3-(diphenylphosphorylamino)-2-methyl-3-naphthalen-2-ylbutanoate?
ethyl (2S,3S)-3-(diphenylphosphorylamino)-2-methyl-3-naphthalen-2-ylbutanoate has a molecular weight of 471.54 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-(diphenylphosphorylamino)-2-methyl-3-naphthalen-2-ylbutanoate is sourced from PubChem (CID 135003944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).