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

C18H40N3O8P — CID 163384907

IUPACethane;[3-hydroxy-4-[[3-[[(2E)-2-methoxyiminopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate
SMILESCC.CC.CO/N=C(\C)CNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OC
InChIInChI=1S/C14H28N3O8P.2C2H6/c1-10(17-23-4)8-16-11(18)6-7-15-13(20)12(19)14(2,3)9-25-26(21,22)24-5;2*1-2/h12,19H,6-9H2,1-5H3,(H,15,20)(H,16,18)(H,21,22);2*1-2H3/b17-10+;;
InChIKeyWJFZSPLMYZSNCG-PHPLCDBTSA-N
MW457.51 g/mol
LogP1.83
Rot. Bonds12

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

ethane;[3-hydroxy-4-[[3-[[(2E)-2-methoxyiminopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate (PubChem CID 163384907) has the molecular formula C18H40N3O8P and a molecular weight of 457.51 g/mol. Its IUPAC name is ethane;[3-hydroxy-4-[[3-[[(2E)-2-methoxyiminopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate.

Molecular Properties

Compound Nameethane;[3-hydroxy-4-[[3-[[(2E)-2-methoxyiminopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate
PubChem CID163384907
Molecular FormulaC18H40N3O8P
Molecular Weight457.51 g/mol
Exact Mass457.26
IUPAC Nameethane;[3-hydroxy-4-[[3-[[(2E)-2-methoxyiminopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate
SMILESCC.CC.CO/N=C(\C)CNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OC
InChIInChI=1S/C14H28N3O8P.2C2H6/c1-10(17-23-4)8-16-11(18)6-7-15-13(20)12(19)14(2,3)9-25-26(21,22)24-5;2*1-2/h12,19H,6-9H2,1-5H3,(H,15,20)(H,16,18)(H,21,22);2*1-2H3/b17-10+;;
InChIKeyWJFZSPLMYZSNCG-PHPLCDBTSA-N
XLogP1.83
TPSA155.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.83
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-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate
CID 142463808
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
[4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate
CID 139436762
hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium
CID 129093362
ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-(methylamino)-3-oxopropyl]butanamide
CID 145237807
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
tert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 126656888
[(3R)-4-[[3-[2-[[(Z)-hexadec-9-enoyl]amino]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 165430625
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

Frequently Asked Questions

What is the IUPAC name of ethane;[3-hydroxy-4-[[3-[[(2E)-2-methoxyiminopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate?
The IUPAC name of ethane;[3-hydroxy-4-[[3-[[(2E)-2-methoxyiminopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate (CID 163384907) is ethane;[3-hydroxy-4-[[3-[[(2E)-2-methoxyiminopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate.
What is the SMILES notation for ethane;[3-hydroxy-4-[[3-[[(2E)-2-methoxyiminopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate?
The canonical SMILES for ethane;[3-hydroxy-4-[[3-[[(2E)-2-methoxyiminopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate is CC.CC.CO/N=C(\C)CNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OC.
What is the InChIKey of ethane;[3-hydroxy-4-[[3-[[(2E)-2-methoxyiminopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate?
The InChIKey is WJFZSPLMYZSNCG-PHPLCDBTSA-N. The full InChI is InChI=1S/C14H28N3O8P.2C2H6/c1-10(17-23-4)8-16-11(18)6-7-15-13(20)12(19)14(2,3)9-25-26(21,22)24-5;2*1-2/h12,19H,6-9H2,1-5H3,(H,15,20)(H,16,18)(H,21,22);2*1-2H3/b17-10+;;.
What are the key properties of ethane;[3-hydroxy-4-[[3-[[(2E)-2-methoxyiminopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate?
ethane;[3-hydroxy-4-[[3-[[(2E)-2-methoxyiminopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate has a molecular weight of 457.51 g/mol, XLogP of 1.83, 12 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-[[(2E)-2-methoxyiminopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate is sourced from PubChem (CID 163384907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).