bis(carbon dioxide);N-[(2S)-3-methylbutan-2-yl]-(2,3,4,5,6-pentafluorophenoxy)phosphonamidic acid;(2S)-3-methyl-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]butan-2-amine

C30H30F10N2O10P2 — CID 159008460

IUPACbis(carbon dioxide);N-[(2S)-3-methylbutan-2-yl]-(2,3,4,5,6-pentafluorophenoxy)phosphonamidic acid;(2S)-3-methyl-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]butan-2-amine
SMILESCC(C)[C@H](C)NP(=O)(O)Oc1c(F)c(F)c(F)c(F)c1F.CC(C)[C@H](C)N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.O=C=O.O=C=O
InChIInChI=1S/C17H17F5NO3P.C11H13F5NO3P.2CO2/c1-9(2)10(3)23-27(24,25-11-7-5-4-6-8-11)26-17-15(21)13(19)12(18)14(20)16(17)22;1-4(2)5(3)17-21(18,19)20-11-9(15)7(13)6(12)8(14)10(11)16;2*2-1-3/h4-10H,1-3H3,(H,23,24);4-5H,1-3H3,(H2,17,18,19);;/t10-,27-;5-;;/m00../s1
InChIKeyJSFFLPGBJYGVJT-NDYYMQOLSA-N
MW830.50 g/mol
LogP7.91
Rot. Bonds12

About bis(carbon dioxide);N-[(2S)-3-methylbutan-2-yl]-(2,3,4,5,6-pentafluorophenoxy)phosphonamidic acid;(2S)-3-methyl-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]butan-2-amine

bis(carbon dioxide);N-[(2S)-3-methylbutan-2-yl]-(2,3,4,5,6-pentafluorophenoxy)phosphonamidic acid;(2S)-3-methyl-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]butan-2-amine (PubChem CID 159008460) has the molecular formula C30H30F10N2O10P2 and a molecular weight of 830.50 g/mol. Its IUPAC name is bis(carbon dioxide);N-[(2S)-3-methylbutan-2-yl]-(2,3,4,5,6-pentafluorophenoxy)phosphonamidic acid;(2S)-3-methyl-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]butan-2-amine.

Molecular Properties

Compound Namebis(carbon dioxide);N-[(2S)-3-methylbutan-2-yl]-(2,3,4,5,6-pentafluorophenoxy)phosphonamidic acid;(2S)-3-methyl-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]butan-2-amine
PubChem CID159008460
Molecular FormulaC30H30F10N2O10P2
Molecular Weight830.50 g/mol
Exact Mass830.12
IUPAC Namebis(carbon dioxide);N-[(2S)-3-methylbutan-2-yl]-(2,3,4,5,6-pentafluorophenoxy)phosphonamidic acid;(2S)-3-methyl-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]butan-2-amine
SMILESCC(C)[C@H](C)NP(=O)(O)Oc1c(F)c(F)c(F)c(F)c1F.CC(C)[C@H](C)N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.O=C=O.O=C=O
InChIInChI=1S/C17H17F5NO3P.C11H13F5NO3P.2CO2/c1-9(2)10(3)23-27(24,25-11-7-5-4-6-8-11)26-17-15(21)13(19)12(18)14(20)16(17)22;1-4(2)5(3)17-21(18,19)20-11-9(15)7(13)6(12)8(14)10(11)16;2*2-1-3/h4-10H,1-3H3,(H,23,24);4-5H,1-3H3,(H2,17,18,19);;/t10-,27-;5-;;/m00../s1
InChIKeyJSFFLPGBJYGVJT-NDYYMQOLSA-N
XLogP7.91
TPSA174.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.50
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis(carbon dioxide);N-[(2S)-3-methylbutan-2-yl]-(2,3,4,5,6-pentafluorophenoxy)phosphonamidic acid;(2S)-3-methyl-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]butan-2-amine 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

(2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid
CID 166746540
methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate
CID 122485284
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 53476763
propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 87400602
(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid
CID 175230879
(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid
CID 175230884
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid
CID 174844841
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate
CID 118571155
propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 130377334
3,3-dimethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 166914050

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);N-[(2S)-3-methylbutan-2-yl]-(2,3,4,5,6-pentafluorophenoxy)phosphonamidic acid;(2S)-3-methyl-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]butan-2-amine?
The IUPAC name of bis(carbon dioxide);N-[(2S)-3-methylbutan-2-yl]-(2,3,4,5,6-pentafluorophenoxy)phosphonamidic acid;(2S)-3-methyl-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]butan-2-amine (CID 159008460) is bis(carbon dioxide);N-[(2S)-3-methylbutan-2-yl]-(2,3,4,5,6-pentafluorophenoxy)phosphonamidic acid;(2S)-3-methyl-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]butan-2-amine.
What is the SMILES notation for bis(carbon dioxide);N-[(2S)-3-methylbutan-2-yl]-(2,3,4,5,6-pentafluorophenoxy)phosphonamidic acid;(2S)-3-methyl-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]butan-2-amine?
The canonical SMILES for bis(carbon dioxide);N-[(2S)-3-methylbutan-2-yl]-(2,3,4,5,6-pentafluorophenoxy)phosphonamidic acid;(2S)-3-methyl-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]butan-2-amine is CC(C)[C@H](C)NP(=O)(O)Oc1c(F)c(F)c(F)c(F)c1F.CC(C)[C@H](C)N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);N-[(2S)-3-methylbutan-2-yl]-(2,3,4,5,6-pentafluorophenoxy)phosphonamidic acid;(2S)-3-methyl-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]butan-2-amine?
The InChIKey is JSFFLPGBJYGVJT-NDYYMQOLSA-N. The full InChI is InChI=1S/C17H17F5NO3P.C11H13F5NO3P.2CO2/c1-9(2)10(3)23-27(24,25-11-7-5-4-6-8-11)26-17-15(21)13(19)12(18)14(20)16(17)22;1-4(2)5(3)17-21(18,19)20-11-9(15)7(13)6(12)8(14)10(11)16;2*2-1-3/h4-10H,1-3H3,(H,23,24);4-5H,1-3H3,(H2,17,18,19);;/t10-,27-;5-;;/m00../s1.
What are the key properties of bis(carbon dioxide);N-[(2S)-3-methylbutan-2-yl]-(2,3,4,5,6-pentafluorophenoxy)phosphonamidic acid;(2S)-3-methyl-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]butan-2-amine?
bis(carbon dioxide);N-[(2S)-3-methylbutan-2-yl]-(2,3,4,5,6-pentafluorophenoxy)phosphonamidic acid;(2S)-3-methyl-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]butan-2-amine has a molecular weight of 830.50 g/mol, XLogP of 7.91, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);N-[(2S)-3-methylbutan-2-yl]-(2,3,4,5,6-pentafluorophenoxy)phosphonamidic acid;(2S)-3-methyl-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]butan-2-amine is sourced from PubChem (CID 159008460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).