propan-2-yl (2S)-2-[[[2-[(4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate

C26H38N3O9P — CID 130196209

IUPACpropan-2-yl (2S)-2-[[[2-[(4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate
SMILESCOC(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1OC(C)(C)O[C@H]1N1C=CCC(C(N)=O)=C1
InChIInChI=1S/C26H38N3O9P/c1-17(2)35-25(31)18(3)28-39(32,38-20-12-8-7-9-13-20)34-16-21(33-6)22-24(37-26(4,5)36-22)29-14-10-11-19(15-29)23(27)30/h7-10,12-15,17-18,21-22,24H,11,16H2,1-6H3,(H2,27,30)(H,28,32)/t18-,21?,22+,24+,39?/m0/s1
InChIKeyRIJMJJAKJKIORT-GGWNOYMZSA-N
MW567.58 g/mol
LogP3.20
Rot. Bonds13

About propan-2-yl (2S)-2-[[[2-[(4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[2-[(4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 130196209) has the molecular formula C26H38N3O9P and a molecular weight of 567.58 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[2-[(4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[2-[(4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate
PubChem CID130196209
Molecular FormulaC26H38N3O9P
Molecular Weight567.58 g/mol
Exact Mass567.23
IUPAC Namepropan-2-yl (2S)-2-[[[2-[(4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate
SMILESCOC(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1OC(C)(C)O[C@H]1N1C=CCC(C(N)=O)=C1
InChIInChI=1S/C26H38N3O9P/c1-17(2)35-25(31)18(3)28-39(32,38-20-12-8-7-9-13-20)34-16-21(33-6)22-24(37-26(4,5)36-22)29-14-10-11-19(15-29)23(27)30/h7-10,12-15,17-18,21-22,24H,11,16H2,1-6H3,(H2,27,30)(H,28,32)/t18-,21?,22+,24+,39?/m0/s1
InChIKeyRIJMJJAKJKIORT-GGWNOYMZSA-N
XLogP3.20
TPSA147.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.58
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 130187485
propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate
CID 174180538
methyl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158349177
2,2-dimethylpropyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2,2-dimethylpropyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane
CID 158554173
propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]-4-methylpentanoate
CID 174180528
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
propan-2-yl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122551556
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CID 90392548
propan-2-yl (2S)-2-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate
CID 144582269
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;methane;methanol
CID 157092125
propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 149181452

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[2-[(4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[2-[(4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate (CID 130196209) is propan-2-yl (2S)-2-[[[2-[(4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[2-[(4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[2-[(4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate is COC(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1OC(C)(C)O[C@H]1N1C=CCC(C(N)=O)=C1.
What is the InChIKey of propan-2-yl (2S)-2-[[[2-[(4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is RIJMJJAKJKIORT-GGWNOYMZSA-N. The full InChI is InChI=1S/C26H38N3O9P/c1-17(2)35-25(31)18(3)28-39(32,38-20-12-8-7-9-13-20)34-16-21(33-6)22-24(37-26(4,5)36-22)29-14-10-11-19(15-29)23(27)30/h7-10,12-15,17-18,21-22,24H,11,16H2,1-6H3,(H2,27,30)(H,28,32)/t18-,21?,22+,24+,39?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[2-[(4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[2-[(4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 567.58 g/mol, XLogP of 3.20, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[2-[(4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 130196209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).