butyl 2-bromo-3-phenylpropanoate;butyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate

C27H39BrNO6P — CID 91335783

IUPACbutyl 2-bromo-3-phenylpropanoate;butyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate
SMILESCCCCOC(=O)C(Br)Cc1ccccc1.CCCCOC(=O)C(C)NP(C)(=O)Oc1ccccc1
InChIInChI=1S/C14H22NO4P.C13H17BrO2/c1-4-5-11-18-14(16)12(2)15-20(3,17)19-13-9-7-6-8-10-13;1-2-3-9-16-13(15)12(14)10-11-7-5-4-6-8-11/h6-10,12H,4-5,11H2,1-3H3,(H,15,17);4-8,12H,2-3,9-10H2,1H3
InChIKeyDIGYQOQMDBWVCI-UHFFFAOYSA-N
MW584.49 g/mol
LogP6.55
Rot. Bonds14

About butyl 2-bromo-3-phenylpropanoate;butyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate

butyl 2-bromo-3-phenylpropanoate;butyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate (PubChem CID 91335783) has the molecular formula C27H39BrNO6P and a molecular weight of 584.49 g/mol. Its IUPAC name is butyl 2-bromo-3-phenylpropanoate;butyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namebutyl 2-bromo-3-phenylpropanoate;butyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate
PubChem CID91335783
Molecular FormulaC27H39BrNO6P
Molecular Weight584.49 g/mol
Exact Mass583.17
IUPAC Namebutyl 2-bromo-3-phenylpropanoate;butyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate
SMILESCCCCOC(=O)C(Br)Cc1ccccc1.CCCCOC(=O)C(C)NP(C)(=O)Oc1ccccc1
InChIInChI=1S/C14H22NO4P.C13H17BrO2/c1-4-5-11-18-14(16)12(2)15-20(3,17)19-13-9-7-6-8-10-13;1-2-3-9-16-13(15)12(14)10-11-7-5-4-6-8-11/h6-10,12H,4-5,11H2,1-3H3,(H,15,17);4-8,12H,2-3,9-10H2,1H3
InChIKeyDIGYQOQMDBWVCI-UHFFFAOYSA-N
XLogP6.55
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.49
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 126693124
heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741486
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate
CID 59483411
butyl 2-bromo-3-phenylpropanoate;butyl 2-(phenoxycarbonylamino)-3-phenylpropanoate;phenyl carbamate
CID 91271116
octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741359
tetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741409
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 146262940

Frequently Asked Questions

What is the IUPAC name of butyl 2-bromo-3-phenylpropanoate;butyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate?
The IUPAC name of butyl 2-bromo-3-phenylpropanoate;butyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate (CID 91335783) is butyl 2-bromo-3-phenylpropanoate;butyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for butyl 2-bromo-3-phenylpropanoate;butyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for butyl 2-bromo-3-phenylpropanoate;butyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate is CCCCOC(=O)C(Br)Cc1ccccc1.CCCCOC(=O)C(C)NP(C)(=O)Oc1ccccc1.
What is the InChIKey of butyl 2-bromo-3-phenylpropanoate;butyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate?
The InChIKey is DIGYQOQMDBWVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO4P.C13H17BrO2/c1-4-5-11-18-14(16)12(2)15-20(3,17)19-13-9-7-6-8-10-13;1-2-3-9-16-13(15)12(14)10-11-7-5-4-6-8-11/h6-10,12H,4-5,11H2,1-3H3,(H,15,17);4-8,12H,2-3,9-10H2,1H3.
What are the key properties of butyl 2-bromo-3-phenylpropanoate;butyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate?
butyl 2-bromo-3-phenylpropanoate;butyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate has a molecular weight of 584.49 g/mol, XLogP of 6.55, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-bromo-3-phenylpropanoate;butyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 91335783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).