2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]-2-methylbutanoic acid

C35H55N2O8P — CID 174938192

IUPAC2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]-2-methylbutanoic acid
SMILESCCOC(=O)[C@H](C)NP(=O)(NC(C)(CC)C(=O)O)OCOc1c(C(C)C)cc(-c2cc(C(C)C)c(O)c(C(C)C)c2)cc1C(C)C
InChIInChI=1S/C35H55N2O8P/c1-13-35(12,34(40)41)37-46(42,36-24(11)33(39)43-14-2)45-19-44-32-29(22(7)8)17-26(18-30(32)23(9)10)25-15-27(20(3)4)31(38)28(16-25)21(5)6/h15-18,20-24,38H,13-14,19H2,1-12H3,(H,40,41)(H2,36,37,42)/t24-,35?,46?/m0/s1
InChIKeyJQXVDVCZTXHIBO-SBWUAXCBSA-N
MW662.80 g/mol
LogP8.40
Rot. Bonds17

About 2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]-2-methylbutanoic acid

2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]-2-methylbutanoic acid (PubChem CID 174938192) has the molecular formula C35H55N2O8P and a molecular weight of 662.80 g/mol. Its IUPAC name is 2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]-2-methylbutanoic acid
PubChem CID174938192
Molecular FormulaC35H55N2O8P
Molecular Weight662.80 g/mol
Exact Mass662.37
IUPAC Name2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]-2-methylbutanoic acid
SMILESCCOC(=O)[C@H](C)NP(=O)(NC(C)(CC)C(=O)O)OCOc1c(C(C)C)cc(-c2cc(C(C)C)c(O)c(C(C)C)c2)cc1C(C)C
InChIInChI=1S/C35H55N2O8P/c1-13-35(12,34(40)41)37-46(42,36-24(11)33(39)43-14-2)45-19-44-32-29(22(7)8)17-26(18-30(32)23(9)10)25-15-27(20(3)4)31(38)28(16-25)21(5)6/h15-18,20-24,38H,13-14,19H2,1-12H3,(H,40,41)(H2,36,37,42)/t24-,35?,46?/m0/s1
InChIKeyJQXVDVCZTXHIBO-SBWUAXCBSA-N
XLogP8.40
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 58.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]-2-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]-2-methylbutanoic acid (CID 174938192) is 2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]-2-methylbutanoic acid is CCOC(=O)[C@H](C)NP(=O)(NC(C)(CC)C(=O)O)OCOc1c(C(C)C)cc(-c2cc(C(C)C)c(O)c(C(C)C)c2)cc1C(C)C.
What is the InChIKey of 2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]-2-methylbutanoic acid?
The InChIKey is JQXVDVCZTXHIBO-SBWUAXCBSA-N. The full InChI is InChI=1S/C35H55N2O8P/c1-13-35(12,34(40)41)37-46(42,36-24(11)33(39)43-14-2)45-19-44-32-29(22(7)8)17-26(18-30(32)23(9)10)25-15-27(20(3)4)31(38)28(16-25)21(5)6/h15-18,20-24,38H,13-14,19H2,1-12H3,(H,40,41)(H2,36,37,42)/t24-,35?,46?/m0/s1.
What are the key properties of 2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]-2-methylbutanoic acid?
2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]-2-methylbutanoic acid has a molecular weight of 662.80 g/mol, XLogP of 8.40, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-[[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methoxy]phosphoryl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 174938192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).