[(2R)-butan-2-yl] (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]propanoate

C17H25BrNO7P — CID 130437779

IUPAC[(2R)-butan-2-yl] (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]propanoate
SMILESCC[C@@H](C)OC(=O)[C@H](C)NP(=O)(OCC1OCCO1)Oc1ccc(Br)cc1
InChIInChI=1S/C17H25BrNO7P/c1-4-12(2)25-17(20)13(3)19-27(21,24-11-16-22-9-10-23-16)26-15-7-5-14(18)6-8-15/h5-8,12-13,16H,4,9-11H2,1-3H3,(H,19,21)/t12-,13+,27?/m1/s1
InChIKeyATGNCZSURLTYKS-PVJHXEPZSA-N
MW466.27 g/mol
LogP3.65
Rot. Bonds10

About [(2R)-butan-2-yl] (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]propanoate

[(2R)-butan-2-yl] (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]propanoate (PubChem CID 130437779) has the molecular formula C17H25BrNO7P and a molecular weight of 466.27 g/mol. Its IUPAC name is [(2R)-butan-2-yl] (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]propanoate
PubChem CID130437779
Molecular FormulaC17H25BrNO7P
Molecular Weight466.27 g/mol
Exact Mass465.06
IUPAC Name[(2R)-butan-2-yl] (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]propanoate
SMILESCC[C@@H](C)OC(=O)[C@H](C)NP(=O)(OCC1OCCO1)Oc1ccc(Br)cc1
InChIInChI=1S/C17H25BrNO7P/c1-4-12(2)25-17(20)13(3)19-27(21,24-11-16-22-9-10-23-16)26-15-7-5-14(18)6-8-15/h5-8,12-13,16H,4,9-11H2,1-3H3,(H,19,21)/t12-,13+,27?/m1/s1
InChIKeyATGNCZSURLTYKS-PVJHXEPZSA-N
XLogP3.65
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-butan-2-yl] (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]propanoate with MolForge

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Related Compounds

[(2R)-butan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[(2S)-pentan-2-yl] (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;pentan-3-yl (2S)-2-[[[(2S,4S)-4-(4-methyl-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 161203926
cyclohexyl (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]-3-phenylpropanoate
CID 139298603
CID 158903644
CID 158903644
methyl (2S)-2-[[[(2R)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 129148836
propan-2-yl (2S)-2-[[(4-bromophenoxy)-[[(3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 71055781
propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688293
propan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 163215141
cyclopentyl (2S)-2-[[1,3-dioxolan-2-ylmethoxy(naphthalen-1-yloxy)phosphoryl]amino]propanoate
CID 130437776
methyl 2-[[(4-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 6916320
hexan-2-yl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 25262184
methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
CID 56590083
[(2S)-butan-2-yl] (2S)-2-[[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90059689

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]propanoate?
The IUPAC name of [(2R)-butan-2-yl] (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]propanoate (CID 130437779) is [(2R)-butan-2-yl] (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for [(2R)-butan-2-yl] (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]propanoate?
The canonical SMILES for [(2R)-butan-2-yl] (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]propanoate is CC[C@@H](C)OC(=O)[C@H](C)NP(=O)(OCC1OCCO1)Oc1ccc(Br)cc1.
What is the InChIKey of [(2R)-butan-2-yl] (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]propanoate?
The InChIKey is ATGNCZSURLTYKS-PVJHXEPZSA-N. The full InChI is InChI=1S/C17H25BrNO7P/c1-4-12(2)25-17(20)13(3)19-27(21,24-11-16-22-9-10-23-16)26-15-7-5-14(18)6-8-15/h5-8,12-13,16H,4,9-11H2,1-3H3,(H,19,21)/t12-,13+,27?/m1/s1.
What are the key properties of [(2R)-butan-2-yl] (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]propanoate?
[(2R)-butan-2-yl] (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]propanoate has a molecular weight of 466.27 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 130437779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).