(2S)-N-[tert-butyl(phenoxy)phosphoryl]-3-propan-2-yloxybut-3-en-2-amine

C17H28NO3P — CID 135258081

IUPAC(2S)-N-[tert-butyl(phenoxy)phosphoryl]-3-propan-2-yloxybut-3-en-2-amine
SMILESC=C(OC(C)C)[C@H](C)NP(=O)(Oc1ccccc1)C(C)(C)C
InChIInChI=1S/C17H28NO3P/c1-13(2)20-15(4)14(3)18-22(19,17(5,6)7)21-16-11-9-8-10-12-16/h8-14H,4H2,1-3,5-7H3,(H,18,19)/t14-,22?/m0/s1
InChIKeyXRFUUJCDVYLNOG-XLEXHMCLSA-N
MW325.39 g/mol
LogP4.97
Rot. Bonds7

About (2S)-N-[tert-butyl(phenoxy)phosphoryl]-3-propan-2-yloxybut-3-en-2-amine

(2S)-N-[tert-butyl(phenoxy)phosphoryl]-3-propan-2-yloxybut-3-en-2-amine (PubChem CID 135258081) has the molecular formula C17H28NO3P and a molecular weight of 325.39 g/mol. Its IUPAC name is (2S)-N-[tert-butyl(phenoxy)phosphoryl]-3-propan-2-yloxybut-3-en-2-amine.

Molecular Properties

Compound Name(2S)-N-[tert-butyl(phenoxy)phosphoryl]-3-propan-2-yloxybut-3-en-2-amine
PubChem CID135258081
Molecular FormulaC17H28NO3P
Molecular Weight325.39 g/mol
Exact Mass325.18
IUPAC Name(2S)-N-[tert-butyl(phenoxy)phosphoryl]-3-propan-2-yloxybut-3-en-2-amine
SMILESC=C(OC(C)C)[C@H](C)NP(=O)(Oc1ccccc1)C(C)(C)C
InChIInChI=1S/C17H28NO3P/c1-13(2)20-15(4)14(3)18-22(19,17(5,6)7)21-16-11-9-8-10-12-16/h8-14H,4H2,1-3,5-7H3,(H,18,19)/t14-,22?/m0/s1
InChIKeyXRFUUJCDVYLNOG-XLEXHMCLSA-N
XLogP4.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate
CID 122527443
propan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate
CID 126647585
propan-2-yl (2S)-2-[[tert-butyl-(3-methylphenoxy)phosphoryl]amino]propanoate
CID 126647671
propan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate
CID 126647572
propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
2,2-dimethylpropyl (2S)-2-[[tert-butyl(naphthalen-1-yloxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 160852821
propan-2-yl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 72578666
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
propan-2-yl (2S)-2-[[2-aminoethylsulfanyl(phenoxy)phosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid
CID 175908909
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[tert-butyl(phenoxy)phosphoryl]-3-propan-2-yloxybut-3-en-2-amine?
The IUPAC name of (2S)-N-[tert-butyl(phenoxy)phosphoryl]-3-propan-2-yloxybut-3-en-2-amine (CID 135258081) is (2S)-N-[tert-butyl(phenoxy)phosphoryl]-3-propan-2-yloxybut-3-en-2-amine.
What is the SMILES notation for (2S)-N-[tert-butyl(phenoxy)phosphoryl]-3-propan-2-yloxybut-3-en-2-amine?
The canonical SMILES for (2S)-N-[tert-butyl(phenoxy)phosphoryl]-3-propan-2-yloxybut-3-en-2-amine is C=C(OC(C)C)[C@H](C)NP(=O)(Oc1ccccc1)C(C)(C)C.
What is the InChIKey of (2S)-N-[tert-butyl(phenoxy)phosphoryl]-3-propan-2-yloxybut-3-en-2-amine?
The InChIKey is XRFUUJCDVYLNOG-XLEXHMCLSA-N. The full InChI is InChI=1S/C17H28NO3P/c1-13(2)20-15(4)14(3)18-22(19,17(5,6)7)21-16-11-9-8-10-12-16/h8-14H,4H2,1-3,5-7H3,(H,18,19)/t14-,22?/m0/s1.
What are the key properties of (2S)-N-[tert-butyl(phenoxy)phosphoryl]-3-propan-2-yloxybut-3-en-2-amine?
(2S)-N-[tert-butyl(phenoxy)phosphoryl]-3-propan-2-yloxybut-3-en-2-amine has a molecular weight of 325.39 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[tert-butyl(phenoxy)phosphoryl]-3-propan-2-yloxybut-3-en-2-amine is sourced from PubChem (CID 135258081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).