propan-2-yl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate

C31H47N2O7P — CID 11998616

IUPACpropan-2-yl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCc1cc(OCP(=O)(N[C@@H](C)C(=O)OC(C)C)N[C@@H](C)C(=O)OC(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C31H47N2O7P/c1-18(2)27-15-25(11-12-29(27)34)16-28-21(7)13-26(14-22(28)8)38-17-41(37,32-23(9)30(35)39-19(3)4)33-24(10)31(36)40-20(5)6/h11-15,18-20,23-24,34H,16-17H2,1-10H3,(H2,32,33,37)/t23-,24-/m0/s1
InChIKeyIEULJUUVEJNHNP-ZEQRLZLVSA-N
MW590.70 g/mol
LogP6.11
Rot. Bonds14

About propan-2-yl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 11998616) has the molecular formula C31H47N2O7P and a molecular weight of 590.70 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
PubChem CID11998616
Molecular FormulaC31H47N2O7P
Molecular Weight590.70 g/mol
Exact Mass590.31
IUPAC Namepropan-2-yl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCc1cc(OCP(=O)(N[C@@H](C)C(=O)OC(C)C)N[C@@H](C)C(=O)OC(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C31H47N2O7P/c1-18(2)27-15-25(11-12-29(27)34)16-28-21(7)13-26(14-22(28)8)38-17-41(37,32-23(9)30(35)39-19(3)4)33-24(10)31(36)40-20(5)6/h11-15,18-20,23-24,34H,16-17H2,1-10H3,(H2,32,33,37)/t23-,24-/m0/s1
InChIKeyIEULJUUVEJNHNP-ZEQRLZLVSA-N
XLogP6.11
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (CID 11998616) is propan-2-yl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate is Cc1cc(OCP(=O)(N[C@@H](C)C(=O)OC(C)C)N[C@@H](C)C(=O)OC(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of propan-2-yl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?
The InChIKey is IEULJUUVEJNHNP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H47N2O7P/c1-18(2)27-15-25(11-12-29(27)34)16-28-21(7)13-26(14-22(28)8)38-17-41(37,32-23(9)30(35)39-19(3)4)33-24(10)31(36)40-20(5)6/h11-15,18-20,23-24,34H,16-17H2,1-10H3,(H2,32,33,37)/t23-,24-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 590.70 g/mol, XLogP of 6.11, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 11998616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).