benzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate

C29H27BrNO5P — CID 147334956

IUPACbenzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate
SMILESCc1ccc(OP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C29H27BrNO5P/c1-22-12-16-26(17-13-22)35-37(33,36-27-18-14-25(30)15-19-27)31-28(20-23-8-4-2-5-9-23)29(32)34-21-24-10-6-3-7-11-24/h2-19,28H,20-21H2,1H3,(H,31,33)/t28-,37?/m0/s1
InChIKeyDCJOEMRGLZQVHP-NJJKIRBJSA-N
MW580.42 g/mol
LogP7.27
Rot. Bonds11

About benzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate (PubChem CID 147334956) has the molecular formula C29H27BrNO5P and a molecular weight of 580.42 g/mol. Its IUPAC name is benzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate
PubChem CID147334956
Molecular FormulaC29H27BrNO5P
Molecular Weight580.42 g/mol
Exact Mass579.08
IUPAC Namebenzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate
SMILESCc1ccc(OP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C29H27BrNO5P/c1-22-12-16-26(17-13-22)35-37(33,36-27-18-14-25(30)15-19-27)31-28(20-23-8-4-2-5-9-23)29(32)34-21-24-10-6-3-7-11-24/h2-19,28H,20-21H2,1H3,(H,31,33)/t28-,37?/m0/s1
InChIKeyDCJOEMRGLZQVHP-NJJKIRBJSA-N
XLogP7.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.42
LogP ≤ 57.27
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

benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 155759130
cyclohexyl (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]-3-phenylpropanoate
CID 139298603
deuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride
CID 159628951
benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate
CID 135183764
benzyl (2S)-2-[[[(2R,5S)-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 169257096
benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 177261315
octyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 171611732
pentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 147580688
[[(2S)-3-(4-methylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl-(2-methylpropyl)amino]methylphosphonic acid
CID 139716233
benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 101163774
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate (CID 147334956) is benzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate is Cc1ccc(OP(=O)(N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)Oc2ccc(Br)cc2)cc1.
What is the InChIKey of benzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate?
The InChIKey is DCJOEMRGLZQVHP-NJJKIRBJSA-N. The full InChI is InChI=1S/C29H27BrNO5P/c1-22-12-16-26(17-13-22)35-37(33,36-27-18-14-25(30)15-19-27)31-28(20-23-8-4-2-5-9-23)29(32)34-21-24-10-6-3-7-11-24/h2-19,28H,20-21H2,1H3,(H,31,33)/t28-,37?/m0/s1.
What are the key properties of benzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 580.42 g/mol, XLogP of 7.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 147334956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).