propan-2-yl (2S)-2-[[2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphoryl]amino]propanoate

C29H39N4O4P — CID 163557981

IUPACpropan-2-yl (2S)-2-[[2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphoryl]amino]propanoate
SMILESCc1cc2ncnc(N3CCC(CCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)CC3)c2cc1C
InChIInChI=1S/C29H39N4O4P/c1-20(2)36-29(34)23(5)32-38(35,37-25-9-7-6-8-10-25)16-13-24-11-14-33(15-12-24)28-26-17-21(3)22(4)18-27(26)30-19-31-28/h6-10,17-20,23-24H,11-16H2,1-5H3,(H,32,35)/t23-,38?/m0/s1
InChIKeyHWUGQWWFUQMISM-WLSFXFSBSA-N
MW538.63 g/mol
LogP6.05
Rot. Bonds10

About propan-2-yl (2S)-2-[[2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 163557981) has the molecular formula C29H39N4O4P and a molecular weight of 538.63 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphoryl]amino]propanoate
PubChem CID163557981
Molecular FormulaC29H39N4O4P
Molecular Weight538.63 g/mol
Exact Mass538.27
IUPAC Namepropan-2-yl (2S)-2-[[2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphoryl]amino]propanoate
SMILESCc1cc2ncnc(N3CCC(CCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)CC3)c2cc1C
InChIInChI=1S/C29H39N4O4P/c1-20(2)36-29(34)23(5)32-38(35,37-25-9-7-6-8-10-25)16-13-24-11-14-33(15-12-24)28-26-17-21(3)22(4)18-27(26)30-19-31-28/h6-10,17-20,23-24H,11-16H2,1-5H3,(H,32,35)/t23-,38?/m0/s1
InChIKeyHWUGQWWFUQMISM-WLSFXFSBSA-N
XLogP6.05
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-methylphosphinic acid
CID 170032979
3-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]propanoic acid
CID 167574720
N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine
CID 138468581
ethane;propan-2-yl 2-[[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphanyl]amino]acetate
CID 142542801
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
propan-2-yl 2-[[3-methylbutan-2-yloxymethyl(phenoxy)phosphoryl]amino]propanoate
CID 118967597
2-[1-[7-(2-methylpropoxy)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid
CID 138468207
6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinazoline
CID 159739862
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid
CID 175033782
propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 130441672
[7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate
CID 155125330
propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphoryl]amino]propanoate (CID 163557981) is propan-2-yl (2S)-2-[[2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphoryl]amino]propanoate is Cc1cc2ncnc(N3CCC(CCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)CC3)c2cc1C.
What is the InChIKey of propan-2-yl (2S)-2-[[2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphoryl]amino]propanoate?
The InChIKey is HWUGQWWFUQMISM-WLSFXFSBSA-N. The full InChI is InChI=1S/C29H39N4O4P/c1-20(2)36-29(34)23(5)32-38(35,37-25-9-7-6-8-10-25)16-13-24-11-14-33(15-12-24)28-26-17-21(3)22(4)18-27(26)30-19-31-28/h6-10,17-20,23-24H,11-16H2,1-5H3,(H,32,35)/t23-,38?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 538.63 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[2-[1-(6,7-dimethylquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 163557981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).