ethyl 2-[[[(2S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]propoxy]-phenoxyphosphinothioyl]amino]-3-methylbutanoate

C22H32N3O8PS — CID 144829046

IUPACethyl 2-[[[(2S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]propoxy]-phenoxyphosphinothioyl]amino]-3-methylbutanoate
SMILESCCOC(=O)C(NP(=S)(OC[C@H](C)OC(CO)n1ccc(=O)[nH]c1=O)Oc1ccccc1)C(C)C
InChIInChI=1S/C22H32N3O8PS/c1-5-30-21(28)20(15(2)3)24-34(35,33-17-9-7-6-8-10-17)31-14-16(4)32-19(13-26)25-12-11-18(27)23-22(25)29/h6-12,15-16,19-20,26H,5,13-14H2,1-4H3,(H,24,35)(H,23,27,29)/t16-,19?,20?,34?/m0/s1
InChIKeyNSEFMXDVGNHUNI-UUJVWFSVSA-N
MW529.55 g/mol
LogP1.93
Rot. Bonds14

About ethyl 2-[[[(2S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]propoxy]-phenoxyphosphinothioyl]amino]-3-methylbutanoate

ethyl 2-[[[(2S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]propoxy]-phenoxyphosphinothioyl]amino]-3-methylbutanoate (PubChem CID 144829046) has the molecular formula C22H32N3O8PS and a molecular weight of 529.55 g/mol. Its IUPAC name is ethyl 2-[[[(2S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]propoxy]-phenoxyphosphinothioyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[[(2S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]propoxy]-phenoxyphosphinothioyl]amino]-3-methylbutanoate
PubChem CID144829046
Molecular FormulaC22H32N3O8PS
Molecular Weight529.55 g/mol
Exact Mass529.16
IUPAC Nameethyl 2-[[[(2S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]propoxy]-phenoxyphosphinothioyl]amino]-3-methylbutanoate
SMILESCCOC(=O)C(NP(=S)(OC[C@H](C)OC(CO)n1ccc(=O)[nH]c1=O)Oc1ccccc1)C(C)C
InChIInChI=1S/C22H32N3O8PS/c1-5-30-21(28)20(15(2)3)24-34(35,33-17-9-7-6-8-10-17)31-14-16(4)32-19(13-26)25-12-11-18(27)23-22(25)29/h6-12,15-16,19-20,26H,5,13-14H2,1-4H3,(H,24,35)(H,23,27,29)/t16-,19?,20?,34?/m0/s1
InChIKeyNSEFMXDVGNHUNI-UUJVWFSVSA-N
XLogP1.93
TPSA141.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[[[2-[1-(2,4-dioxopyrimidin-1-yl)but-3-ynoxy]-3,4-dihydroxybutoxy]-phenoxyphosphinothioyl]amino]-4-methylpentanoate
CID 123610239
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate
CID 123820995
1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxypropyl]pyrimidine-2,4-dione
CID 71083212
propan-2-yl 2-[[[(3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypent-4-ynoxy]-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 144828833
propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate
CID 71617164
[(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate
CID 7044802
propyl (2S)-2-[[[(2R)-2-[(1R)-2-cyano-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 70914045
propyl (2S)-2-[[[(2R,3S)-2-[(R)-(2,4-dioxopyrimidin-1-yl)-fluoromethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 134478684
1-[2-hydroxy-1-[(2R)-1-hydroxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 160757174
propyl (2S)-2-[[[4-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 174300652
cyclohexyl 2-[[[(2S,3S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 144828720
[2-(2,4-dioxopyrimidin-1-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
CID 160757175

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(2S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]propoxy]-phenoxyphosphinothioyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl 2-[[[(2S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]propoxy]-phenoxyphosphinothioyl]amino]-3-methylbutanoate (CID 144829046) is ethyl 2-[[[(2S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]propoxy]-phenoxyphosphinothioyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[[[(2S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]propoxy]-phenoxyphosphinothioyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[[[(2S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]propoxy]-phenoxyphosphinothioyl]amino]-3-methylbutanoate is CCOC(=O)C(NP(=S)(OC[C@H](C)OC(CO)n1ccc(=O)[nH]c1=O)Oc1ccccc1)C(C)C.
What is the InChIKey of ethyl 2-[[[(2S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]propoxy]-phenoxyphosphinothioyl]amino]-3-methylbutanoate?
The InChIKey is NSEFMXDVGNHUNI-UUJVWFSVSA-N. The full InChI is InChI=1S/C22H32N3O8PS/c1-5-30-21(28)20(15(2)3)24-34(35,33-17-9-7-6-8-10-17)31-14-16(4)32-19(13-26)25-12-11-18(27)23-22(25)29/h6-12,15-16,19-20,26H,5,13-14H2,1-4H3,(H,24,35)(H,23,27,29)/t16-,19?,20?,34?/m0/s1.
What are the key properties of ethyl 2-[[[(2S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]propoxy]-phenoxyphosphinothioyl]amino]-3-methylbutanoate?
ethyl 2-[[[(2S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]propoxy]-phenoxyphosphinothioyl]amino]-3-methylbutanoate has a molecular weight of 529.55 g/mol, XLogP of 1.93, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(2S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]propoxy]-phenoxyphosphinothioyl]amino]-3-methylbutanoate is sourced from PubChem (CID 144829046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).