[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid

C20H24Cl2N3O5P — CID 170276024

IUPAC[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
SMILESCC(C)C[C@@H](C(=O)N[C@@H](Cc1cccnc1)C(=O)Nc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIInChI=1S/C20H24Cl2N3O5P/c1-12(2)8-18(31(28,29)30)20(27)25-17(9-13-4-3-7-23-11-13)19(26)24-14-5-6-15(21)16(22)10-14/h3-7,10-12,17-18H,8-9H2,1-2H3,(H,24,26)(H,25,27)(H2,28,29,30)/t17-,18-/m0/s1
InChIKeyUDPOBNFVGZPZHZ-ROUUACIJSA-N
MW488.31 g/mol
LogP3.65
Rot. Bonds9

About [(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid

[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid (PubChem CID 170276024) has the molecular formula C20H24Cl2N3O5P and a molecular weight of 488.31 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
PubChem CID170276024
Molecular FormulaC20H24Cl2N3O5P
Molecular Weight488.31 g/mol
Exact Mass487.08
IUPAC Name[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
SMILESCC(C)C[C@@H](C(=O)N[C@@H](Cc1cccnc1)C(=O)Nc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIInChI=1S/C20H24Cl2N3O5P/c1-12(2)8-18(31(28,29)30)20(27)25-17(9-13-4-3-7-23-11-13)19(26)24-14-5-6-15(21)16(22)10-14/h3-7,10-12,17-18H,8-9H2,1-2H3,(H,24,26)(H,25,27)(H2,28,29,30)/t17-,18-/m0/s1
InChIKeyUDPOBNFVGZPZHZ-ROUUACIJSA-N
XLogP3.65
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.31
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid?
The IUPAC name of [(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid (CID 170276024) is [(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid.
What is the SMILES notation for [(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid?
The canonical SMILES for [(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid is CC(C)C[C@@H](C(=O)N[C@@H](Cc1cccnc1)C(=O)Nc1ccc(Cl)c(Cl)c1)P(=O)(O)O.
What is the InChIKey of [(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid?
The InChIKey is UDPOBNFVGZPZHZ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H24Cl2N3O5P/c1-12(2)8-18(31(28,29)30)20(27)25-17(9-13-4-3-7-23-11-13)19(26)24-14-5-6-15(21)16(22)10-14/h3-7,10-12,17-18H,8-9H2,1-2H3,(H,24,26)(H,25,27)(H2,28,29,30)/t17-,18-/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid?
[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid has a molecular weight of 488.31 g/mol, XLogP of 3.65, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid is sourced from PubChem (CID 170276024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).