(3R)-1-[diethoxymethyl(ethoxy)phosphoryl]-3-(tritylamino)butan-2-ol

C30H40NO5P — CID 10007060

IUPAC(3R)-1-[diethoxymethyl(ethoxy)phosphoryl]-3-(tritylamino)butan-2-ol
SMILESCCOC(OCC)P(=O)(CC(O)[C@@H](C)NC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC
InChIInChI=1S/C30H40NO5P/c1-5-34-29(35-6-2)37(33,36-7-3)23-28(32)24(4)31-30(25-17-11-8-12-18-25,26-19-13-9-14-20-26)27-21-15-10-16-22-27/h8-22,24,28-29,31-32H,5-7,23H2,1-4H3/t24-,28?,37?/m1/s1
InChIKeyKHZSKGRYLLICSN-LREPZWTESA-N
MW525.63 g/mol
LogP5.99
Rot. Bonds15

About (3R)-1-[diethoxymethyl(ethoxy)phosphoryl]-3-(tritylamino)butan-2-ol

(3R)-1-[diethoxymethyl(ethoxy)phosphoryl]-3-(tritylamino)butan-2-ol (PubChem CID 10007060) has the molecular formula C30H40NO5P and a molecular weight of 525.63 g/mol. Its IUPAC name is (3R)-1-[diethoxymethyl(ethoxy)phosphoryl]-3-(tritylamino)butan-2-ol.

Molecular Properties

Compound Name(3R)-1-[diethoxymethyl(ethoxy)phosphoryl]-3-(tritylamino)butan-2-ol
PubChem CID10007060
Molecular FormulaC30H40NO5P
Molecular Weight525.63 g/mol
Exact Mass525.26
IUPAC Name(3R)-1-[diethoxymethyl(ethoxy)phosphoryl]-3-(tritylamino)butan-2-ol
SMILESCCOC(OCC)P(=O)(CC(O)[C@@H](C)NC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC
InChIInChI=1S/C30H40NO5P/c1-5-34-29(35-6-2)37(33,36-7-3)23-28(32)24(4)31-30(25-17-11-8-12-18-25,26-19-13-9-14-20-26)27-21-15-10-16-22-27/h8-22,24,28-29,31-32H,5-7,23H2,1-4H3/t24-,28?,37?/m1/s1
InChIKeyKHZSKGRYLLICSN-LREPZWTESA-N
XLogP5.99
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(tritylamino)ethylphosphonic acid
CID 150279074
(2S)-2-(tritylamino)propanal
CID 11723234
2-[diethoxymethyl(ethoxy)phosphoryl]-2-phenylpropan-1-amine
CID 67677620
(1R,2R)-1-tributylstannyl-2-(tritylamino)propan-1-ol
CID 134884047
3-[diethoxymethyl(ethoxy)phosphoryl]-2-(4-methylphenyl)propan-1-amine
CID 14362835
diethyl (2S)-2-(tritylamino)butanedioate
CID 140997508
methyl (3S)-3-hydroxy-2-(tritylamino)butanoate
CID 59698250
(2R)-3-methyl-2-(tritylamino)butanoic acid
CID 40522874
(2R)-4-methoxy-2-(tritylamino)butanoic acid
CID 51341708
N-(1-ethoxyethyl)-2-phenylpropan-2-amine;hydrate;hydrochloride
CID 173404840
2-(tritylamino)pentanoic acid
CID 70010724
[butyl(ethoxy)phosphoryl]-(1-tritylimidazol-4-yl)methanol
CID 101389166

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[diethoxymethyl(ethoxy)phosphoryl]-3-(tritylamino)butan-2-ol?
The IUPAC name of (3R)-1-[diethoxymethyl(ethoxy)phosphoryl]-3-(tritylamino)butan-2-ol (CID 10007060) is (3R)-1-[diethoxymethyl(ethoxy)phosphoryl]-3-(tritylamino)butan-2-ol.
What is the SMILES notation for (3R)-1-[diethoxymethyl(ethoxy)phosphoryl]-3-(tritylamino)butan-2-ol?
The canonical SMILES for (3R)-1-[diethoxymethyl(ethoxy)phosphoryl]-3-(tritylamino)butan-2-ol is CCOC(OCC)P(=O)(CC(O)[C@@H](C)NC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC.
What is the InChIKey of (3R)-1-[diethoxymethyl(ethoxy)phosphoryl]-3-(tritylamino)butan-2-ol?
The InChIKey is KHZSKGRYLLICSN-LREPZWTESA-N. The full InChI is InChI=1S/C30H40NO5P/c1-5-34-29(35-6-2)37(33,36-7-3)23-28(32)24(4)31-30(25-17-11-8-12-18-25,26-19-13-9-14-20-26)27-21-15-10-16-22-27/h8-22,24,28-29,31-32H,5-7,23H2,1-4H3/t24-,28?,37?/m1/s1.
What are the key properties of (3R)-1-[diethoxymethyl(ethoxy)phosphoryl]-3-(tritylamino)butan-2-ol?
(3R)-1-[diethoxymethyl(ethoxy)phosphoryl]-3-(tritylamino)butan-2-ol has a molecular weight of 525.63 g/mol, XLogP of 5.99, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[diethoxymethyl(ethoxy)phosphoryl]-3-(tritylamino)butan-2-ol is sourced from PubChem (CID 10007060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).