ethane;[3-hydroxy-4-[[3-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate

C21H48N3O8P — CID 142463808

IUPACethane;[3-hydroxy-4-[[3-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate
SMILESCC.CC.CC.CO/N=C(\C)CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OC
InChIInChI=1S/C15H30N3O8P.3C2H6/c1-11(18-24-4)6-8-16-12(19)7-9-17-14(21)13(20)15(2,3)10-26-27(22,23)25-5;3*1-2/h13,20H,6-10H2,1-5H3,(H,16,19)(H,17,21)(H,22,23);3*1-2H3/b18-11+;;;
InChIKeyAJWKXANJFLJHFJ-KAQIIPFASA-N
MW501.60 g/mol
LogP3.25
Rot. Bonds13

About ethane;[3-hydroxy-4-[[3-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate

ethane;[3-hydroxy-4-[[3-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate (PubChem CID 142463808) has the molecular formula C21H48N3O8P and a molecular weight of 501.60 g/mol. Its IUPAC name is ethane;[3-hydroxy-4-[[3-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate.

Molecular Properties

Compound Nameethane;[3-hydroxy-4-[[3-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate
PubChem CID142463808
Molecular FormulaC21H48N3O8P
Molecular Weight501.60 g/mol
Exact Mass501.32
IUPAC Nameethane;[3-hydroxy-4-[[3-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate
SMILESCC.CC.CC.CO/N=C(\C)CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OC
InChIInChI=1S/C15H30N3O8P.3C2H6/c1-11(18-24-4)6-8-16-12(19)7-9-17-14(21)13(20)15(2,3)10-26-27(22,23)25-5;3*1-2/h13,20H,6-10H2,1-5H3,(H,16,19)(H,17,21)(H,22,23);3*1-2H3/b18-11+;;;
InChIKeyAJWKXANJFLJHFJ-KAQIIPFASA-N
XLogP3.25
TPSA155.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethane;[3-hydroxy-4-[[3-[[(2E)-2-methoxyiminopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate
CID 163384907
ethane;[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] methyl hydrogen phosphate
CID 142383794
[3-hydroxy-4-[[3-[2-[(3E)-3-methoxyiminobutyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 129099257
[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 170595812
hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium
CID 129093362
[4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate
CID 139436762
ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-(methylamino)-3-oxopropyl]butanamide
CID 145237807
tert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 126656888
tert-butyl [3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate
CID 172981943
methyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate
CID 151349739
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[[(2S)-2-sulfanyloctanoyl]amino]ethylamino]propyl]amino]butyl] dihydrogen phosphate
CID 176730581
ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane
CID 144631598

Frequently Asked Questions

What is the IUPAC name of ethane;[3-hydroxy-4-[[3-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate?
The IUPAC name of ethane;[3-hydroxy-4-[[3-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate (CID 142463808) is ethane;[3-hydroxy-4-[[3-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate.
What is the SMILES notation for ethane;[3-hydroxy-4-[[3-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate?
The canonical SMILES for ethane;[3-hydroxy-4-[[3-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate is CC.CC.CC.CO/N=C(\C)CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OC.
What is the InChIKey of ethane;[3-hydroxy-4-[[3-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate?
The InChIKey is AJWKXANJFLJHFJ-KAQIIPFASA-N. The full InChI is InChI=1S/C15H30N3O8P.3C2H6/c1-11(18-24-4)6-8-16-12(19)7-9-17-14(21)13(20)15(2,3)10-26-27(22,23)25-5;3*1-2/h13,20H,6-10H2,1-5H3,(H,16,19)(H,17,21)(H,22,23);3*1-2H3/b18-11+;;;.
What are the key properties of ethane;[3-hydroxy-4-[[3-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate?
ethane;[3-hydroxy-4-[[3-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate has a molecular weight of 501.60 g/mol, XLogP of 3.25, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[3-hydroxy-4-[[3-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate is sourced from PubChem (CID 142463808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).