propan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate

C17H28NO5P — CID 126647572

IUPACpropan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate
SMILESCOc1cccc(O[P@](=O)(N[C@@H](C)C(=O)OC(C)C)C(C)(C)C)c1
InChIInChI=1S/C17H28NO5P/c1-12(2)22-16(19)13(3)18-24(20,17(4,5)6)23-15-10-8-9-14(11-15)21-7/h8-13H,1-7H3,(H,18,20)/t13-,24-/m0/s1
InChIKeyMSIMEWLHMSHQJO-RZFZLAGVSA-N
MW357.39 g/mol
LogP4.00
Rot. Bonds7

About propan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate (PubChem CID 126647572) has the molecular formula C17H28NO5P and a molecular weight of 357.39 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate
PubChem CID126647572
Molecular FormulaC17H28NO5P
Molecular Weight357.39 g/mol
Exact Mass357.17
IUPAC Namepropan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate
SMILESCOc1cccc(O[P@](=O)(N[C@@H](C)C(=O)OC(C)C)C(C)(C)C)c1
InChIInChI=1S/C17H28NO5P/c1-12(2)22-16(19)13(3)18-24(20,17(4,5)6)23-15-10-8-9-14(11-15)21-7/h8-13H,1-7H3,(H,18,20)/t13-,24-/m0/s1
InChIKeyMSIMEWLHMSHQJO-RZFZLAGVSA-N
XLogP4.00
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[tert-butyl(phenoxy)phosphoryl]-3-propan-2-yloxybut-3-en-2-amine
CID 135258081
propan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]amino]propanoate
CID 126647669
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
propan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate
CID 126647585
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 53476763
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 87400602
propan-2-yl (2S)-2-[[[4-[methoxy(oxido)amino]phenoxy]-phenoxyphosphoryl]amino]propanoate
CID 163846181
propan-2-yl (2S)-2-[[2-aminoethylsulfanyl(phenoxy)phosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid
CID 175908909
propan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
CID 130465437
propan-2-yl 2-[[methylsulfanyl(phenoxymethyl)phosphoryl]amino]propanoate
CID 123448021

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate (CID 126647572) is propan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate is COc1cccc(O[P@](=O)(N[C@@H](C)C(=O)OC(C)C)C(C)(C)C)c1.
What is the InChIKey of propan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate?
The InChIKey is MSIMEWLHMSHQJO-RZFZLAGVSA-N. The full InChI is InChI=1S/C17H28NO5P/c1-12(2)22-16(19)13(3)18-24(20,17(4,5)6)23-15-10-8-9-14(11-15)21-7/h8-13H,1-7H3,(H,18,20)/t13-,24-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate has a molecular weight of 357.39 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 126647572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).