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

C17H28NO4P — CID 126647671

IUPACpropan-2-yl (2S)-2-[[tert-butyl-(3-methylphenoxy)phosphoryl]amino]propanoate
SMILESCc1cccc(OP(=O)(N[C@@H](C)C(=O)OC(C)C)C(C)(C)C)c1
InChIInChI=1S/C17H28NO4P/c1-12(2)21-16(19)14(4)18-23(20,17(5,6)7)22-15-10-8-9-13(3)11-15/h8-12,14H,1-7H3,(H,18,20)/t14-,23?/m0/s1
InChIKeyUEWSWJNKBLQTKA-JRQMZCAUSA-N
MW341.39 g/mol
LogP4.30
Rot. Bonds6

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

propan-2-yl (2S)-2-[[tert-butyl-(3-methylphenoxy)phosphoryl]amino]propanoate (PubChem CID 126647671) has the molecular formula C17H28NO4P and a molecular weight of 341.39 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[tert-butyl-(3-methylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[tert-butyl-(3-methylphenoxy)phosphoryl]amino]propanoate
PubChem CID126647671
Molecular FormulaC17H28NO4P
Molecular Weight341.39 g/mol
Exact Mass341.18
IUPAC Namepropan-2-yl (2S)-2-[[tert-butyl-(3-methylphenoxy)phosphoryl]amino]propanoate
SMILESCc1cccc(OP(=O)(N[C@@H](C)C(=O)OC(C)C)C(C)(C)C)c1
InChIInChI=1S/C17H28NO4P/c1-12(2)21-16(19)14(4)18-23(20,17(5,6)7)22-15-10-8-9-13(3)11-15/h8-12,14H,1-7H3,(H,18,20)/t14-,23?/m0/s1
InChIKeyUEWSWJNKBLQTKA-JRQMZCAUSA-N
XLogP4.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate
CID 126647572
propan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]amino]propanoate
CID 126647669
ethyl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate
CID 122527443
(2S)-N-[tert-butyl(phenoxy)phosphoryl]-3-propan-2-yloxybut-3-en-2-amine
CID 135258081
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl (2S)-2-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 163894846
propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
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 (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
CID 130465437
propan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate
CID 126647585
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[tert-butyl-(3-methylphenoxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[tert-butyl-(3-methylphenoxy)phosphoryl]amino]propanoate (CID 126647671) is propan-2-yl (2S)-2-[[tert-butyl-(3-methylphenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[tert-butyl-(3-methylphenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[tert-butyl-(3-methylphenoxy)phosphoryl]amino]propanoate is Cc1cccc(OP(=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-methylphenoxy)phosphoryl]amino]propanoate?
The InChIKey is UEWSWJNKBLQTKA-JRQMZCAUSA-N. The full InChI is InChI=1S/C17H28NO4P/c1-12(2)21-16(19)14(4)18-23(20,17(5,6)7)22-15-10-8-9-13(3)11-15/h8-12,14H,1-7H3,(H,18,20)/t14-,23?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[tert-butyl-(3-methylphenoxy)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[tert-butyl-(3-methylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 341.39 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[tert-butyl-(3-methylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 126647671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).