cyclohexyl (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]-3-phenylpropanoate

C25H31BrNO7P — CID 139298603

IUPACcyclohexyl (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]-3-phenylpropanoate
SMILESO=C(OC1CCCCC1)[C@H](Cc1ccccc1)NP(=O)(OCC1OCCO1)Oc1ccc(Br)cc1
InChIInChI=1S/C25H31BrNO7P/c26-20-11-13-22(14-12-20)34-35(29,32-18-24-30-15-16-31-24)27-23(17-19-7-3-1-4-8-19)25(28)33-21-9-5-2-6-10-21/h1,3-4,7-8,11-14,21,23-24H,2,5-6,9-10,15-18H2,(H,27,29)/t23-,35?/m0/s1
InChIKeyXPLHLTXAFACCMZ-MYJVBWMHSA-N
MW568.40 g/mol
LogP5.40
Rot. Bonds11

About cyclohexyl (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]-3-phenylpropanoate

cyclohexyl (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]-3-phenylpropanoate (PubChem CID 139298603) has the molecular formula C25H31BrNO7P and a molecular weight of 568.40 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namecyclohexyl (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]-3-phenylpropanoate
PubChem CID139298603
Molecular FormulaC25H31BrNO7P
Molecular Weight568.40 g/mol
Exact Mass567.10
IUPAC Namecyclohexyl (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]-3-phenylpropanoate
SMILESO=C(OC1CCCCC1)[C@H](Cc1ccccc1)NP(=O)(OCC1OCCO1)Oc1ccc(Br)cc1
InChIInChI=1S/C25H31BrNO7P/c26-20-11-13-22(14-12-20)34-35(29,32-18-24-30-15-16-31-24)27-23(17-19-7-3-1-4-8-19)25(28)33-21-9-5-2-6-10-21/h1,3-4,7-8,11-14,21,23-24H,2,5-6,9-10,15-18H2,(H,27,29)/t23-,35?/m0/s1
InChIKeyXPLHLTXAFACCMZ-MYJVBWMHSA-N
XLogP5.40
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.40
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cyclohexyl (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexyl 2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate
CID 25261401
benzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 147334956
[(2R)-butan-2-yl] (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]propanoate
CID 130437779
cyclopentyl (2S)-2-[[1,3-dioxolan-2-ylmethoxy(naphthalen-1-yloxy)phosphoryl]amino]propanoate
CID 130437776
cyclohexyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 155077226
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
cyclooctyl (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-2-yl)propanoate
CID 91102632
cyclohexyl (2S)-2-[[[(2R,3R,4S,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoate
CID 145410617
cyclopentyl (2S)-2-[[5-(cyclopropylmethyl)thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 166358012
cyclobutyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 25261881
cyclopentyl 2-[(3-aminophenyl)methoxycarbonylamino]-3-phenylpropanoate
CID 67052665

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of cyclohexyl (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]-3-phenylpropanoate (CID 139298603) is cyclohexyl (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for cyclohexyl (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for cyclohexyl (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]-3-phenylpropanoate is O=C(OC1CCCCC1)[C@H](Cc1ccccc1)NP(=O)(OCC1OCCO1)Oc1ccc(Br)cc1.
What is the InChIKey of cyclohexyl (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]-3-phenylpropanoate?
The InChIKey is XPLHLTXAFACCMZ-MYJVBWMHSA-N. The full InChI is InChI=1S/C25H31BrNO7P/c26-20-11-13-22(14-12-20)34-35(29,32-18-24-30-15-16-31-24)27-23(17-19-7-3-1-4-8-19)25(28)33-21-9-5-2-6-10-21/h1,3-4,7-8,11-14,21,23-24H,2,5-6,9-10,15-18H2,(H,27,29)/t23-,35?/m0/s1.
What are the key properties of cyclohexyl (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]-3-phenylpropanoate?
cyclohexyl (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 568.40 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 139298603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).