(2S)-N-di(propan-2-yloxy)phosphoryl-1-phenylpropan-2-amine;(2S)-1-phenylpropan-2-amine

C24H39N2O3P — CID 162245809

IUPAC(2S)-N-di(propan-2-yloxy)phosphoryl-1-phenylpropan-2-amine;(2S)-1-phenylpropan-2-amine
SMILESCC(C)OP(=O)(N[C@@H](C)Cc1ccccc1)OC(C)C.C[C@H](N)Cc1ccccc1
InChIInChI=1S/C15H26NO3P.C9H13N/c1-12(2)18-20(17,19-13(3)4)16-14(5)11-15-9-7-6-8-10-15;1-8(10)7-9-5-3-2-4-6-9/h6-10,12-14H,11H2,1-5H3,(H,16,17);2-6,8H,7,10H2,1H3/t14-;8-/m00/s1
InChIKeyZXHULUSEUFRRTR-QHVORSOKSA-N
MW434.56 g/mol
LogP5.74
Rot. Bonds10

About (2S)-N-di(propan-2-yloxy)phosphoryl-1-phenylpropan-2-amine;(2S)-1-phenylpropan-2-amine

(2S)-N-di(propan-2-yloxy)phosphoryl-1-phenylpropan-2-amine;(2S)-1-phenylpropan-2-amine (PubChem CID 162245809) has the molecular formula C24H39N2O3P and a molecular weight of 434.56 g/mol. Its IUPAC name is (2S)-N-di(propan-2-yloxy)phosphoryl-1-phenylpropan-2-amine;(2S)-1-phenylpropan-2-amine.

Molecular Properties

Compound Name(2S)-N-di(propan-2-yloxy)phosphoryl-1-phenylpropan-2-amine;(2S)-1-phenylpropan-2-amine
PubChem CID162245809
Molecular FormulaC24H39N2O3P
Molecular Weight434.56 g/mol
Exact Mass434.27
IUPAC Name(2S)-N-di(propan-2-yloxy)phosphoryl-1-phenylpropan-2-amine;(2S)-1-phenylpropan-2-amine
SMILESCC(C)OP(=O)(N[C@@H](C)Cc1ccccc1)OC(C)C.C[C@H](N)Cc1ccccc1
InChIInChI=1S/C15H26NO3P.C9H13N/c1-12(2)18-20(17,19-13(3)4)16-14(5)11-15-9-7-6-8-10-15;1-8(10)7-9-5-3-2-4-6-9/h6-10,12-14H,11H2,1-5H3,(H,16,17);2-6,8H,7,10H2,1H3/t14-;8-/m00/s1
InChIKeyZXHULUSEUFRRTR-QHVORSOKSA-N
XLogP5.74
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoic acid
CID 11484292
(2R)-1-phenylpropan-2-amine;phosphoric acid
CID 76961595
λ2-plumbane;1-phenylpropan-2-amine
CID 174896483
azane;1-phenylpropan-2-amine
CID 67350534
potassium;1-phenylpropan-2-amine;iodide
CID 70390373
methanesulfonic acid;1-phenylpropan-2-amine
CID 173025540
methanesulfonic acid;(2S)-1-phenylpropan-2-amine
CID 87182702
(2S)-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 10916375
λ2-plumbane;bis((2S)-1-phenylpropan-2-amine);sulfuric acid
CID 173242520
tris(2-aminoacetic acid);1-phenylpropan-2-amine
CID 66730614
1-amino-2-phenylethanethiol;1-phenylpropan-2-amine
CID 160760295
2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine
CID 159256589

Frequently Asked Questions

What is the IUPAC name of (2S)-N-di(propan-2-yloxy)phosphoryl-1-phenylpropan-2-amine;(2S)-1-phenylpropan-2-amine?
The IUPAC name of (2S)-N-di(propan-2-yloxy)phosphoryl-1-phenylpropan-2-amine;(2S)-1-phenylpropan-2-amine (CID 162245809) is (2S)-N-di(propan-2-yloxy)phosphoryl-1-phenylpropan-2-amine;(2S)-1-phenylpropan-2-amine.
What is the SMILES notation for (2S)-N-di(propan-2-yloxy)phosphoryl-1-phenylpropan-2-amine;(2S)-1-phenylpropan-2-amine?
The canonical SMILES for (2S)-N-di(propan-2-yloxy)phosphoryl-1-phenylpropan-2-amine;(2S)-1-phenylpropan-2-amine is CC(C)OP(=O)(N[C@@H](C)Cc1ccccc1)OC(C)C.C[C@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-N-di(propan-2-yloxy)phosphoryl-1-phenylpropan-2-amine;(2S)-1-phenylpropan-2-amine?
The InChIKey is ZXHULUSEUFRRTR-QHVORSOKSA-N. The full InChI is InChI=1S/C15H26NO3P.C9H13N/c1-12(2)18-20(17,19-13(3)4)16-14(5)11-15-9-7-6-8-10-15;1-8(10)7-9-5-3-2-4-6-9/h6-10,12-14H,11H2,1-5H3,(H,16,17);2-6,8H,7,10H2,1H3/t14-;8-/m00/s1.
What are the key properties of (2S)-N-di(propan-2-yloxy)phosphoryl-1-phenylpropan-2-amine;(2S)-1-phenylpropan-2-amine?
(2S)-N-di(propan-2-yloxy)phosphoryl-1-phenylpropan-2-amine;(2S)-1-phenylpropan-2-amine has a molecular weight of 434.56 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-di(propan-2-yloxy)phosphoryl-1-phenylpropan-2-amine;(2S)-1-phenylpropan-2-amine is sourced from PubChem (CID 162245809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).