propan-2-yl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-2-methylsulfanylbutoxy]-phenoxyphosphoryl]amino]propanoate

C21H30N3O7PS — CID 139380343

IUPACpropan-2-yl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-2-methylsulfanylbutoxy]-phenoxyphosphoryl]amino]propanoate
SMILESCSC(CCn1ccc(=O)[nH]c1=O)COP(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1
InChIInChI=1S/C21H30N3O7PS/c1-15(2)30-20(26)16(3)23-32(28,31-17-8-6-5-7-9-17)29-14-18(33-4)10-12-24-13-11-19(25)22-21(24)27/h5-9,11,13,15-16,18H,10,12,14H2,1-4H3,(H,23,28)(H,22,25,27)
InChIKeyKFSQNFRLRQLCCR-UHFFFAOYSA-N
MW499.53 g/mol
LogP2.79
Rot. Bonds13

About propan-2-yl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-2-methylsulfanylbutoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-2-methylsulfanylbutoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 139380343) has the molecular formula C21H30N3O7PS and a molecular weight of 499.53 g/mol. Its IUPAC name is propan-2-yl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-2-methylsulfanylbutoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-2-methylsulfanylbutoxy]-phenoxyphosphoryl]amino]propanoate
PubChem CID139380343
Molecular FormulaC21H30N3O7PS
Molecular Weight499.53 g/mol
Exact Mass499.15
IUPAC Namepropan-2-yl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-2-methylsulfanylbutoxy]-phenoxyphosphoryl]amino]propanoate
SMILESCSC(CCn1ccc(=O)[nH]c1=O)COP(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1
InChIInChI=1S/C21H30N3O7PS/c1-15(2)30-20(26)16(3)23-32(28,31-17-8-6-5-7-9-17)29-14-18(33-4)10-12-24-13-11-19(25)22-21(24)27/h5-9,11,13,15-16,18H,10,12,14H2,1-4H3,(H,23,28)(H,22,25,27)
InChIKeyKFSQNFRLRQLCCR-UHFFFAOYSA-N
XLogP2.79
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-2-methylsulfanylbutoxy]-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
propan-2-yl (2S)-2-[[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165408988
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl 2-[[[(2S,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate
CID 144828719
propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122453608
propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90445091
propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90401125
propan-2-yl (2S)-2-[[[(2R,3R,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118126155
propan-2-yl (2R)-2-[[[(2R,3R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118119528
propan-2-yl 2-[[[(3S)-3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-phenoxyphosphoryl]amino]propanoate
CID 167036374
propan-2-yl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyl-3-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 142303945
bis(propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate);bis(propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate)
CID 159985896

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-2-methylsulfanylbutoxy]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-2-methylsulfanylbutoxy]-phenoxyphosphoryl]amino]propanoate (CID 139380343) is propan-2-yl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-2-methylsulfanylbutoxy]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-2-methylsulfanylbutoxy]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-2-methylsulfanylbutoxy]-phenoxyphosphoryl]amino]propanoate is CSC(CCn1ccc(=O)[nH]c1=O)COP(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1.
What is the InChIKey of propan-2-yl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-2-methylsulfanylbutoxy]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is KFSQNFRLRQLCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N3O7PS/c1-15(2)30-20(26)16(3)23-32(28,31-17-8-6-5-7-9-17)29-14-18(33-4)10-12-24-13-11-19(25)22-21(24)27/h5-9,11,13,15-16,18H,10,12,14H2,1-4H3,(H,23,28)(H,22,25,27).
What are the key properties of propan-2-yl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-2-methylsulfanylbutoxy]-phenoxyphosphoryl]amino]propanoate?
propan-2-yl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-2-methylsulfanylbutoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 499.53 g/mol, XLogP of 2.79, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-2-methylsulfanylbutoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 139380343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).