tert-butyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H37N2O8P — CID 86761159

IUPACtert-butyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(COP(=O)(O)OCCCCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C18H37N2O8P/c1-17(2,3)27-15(21)14(20-16(22)28-18(4,5)6)13-26-29(23,24)25-12-10-8-7-9-11-19/h14H,7-13,19H2,1-6H3,(H,20,22)(H,23,24)
InChIKeyZNAXQYJIFNYRGA-UHFFFAOYSA-N
MW440.47 g/mol
LogP2.87
Rot. Bonds12

About tert-butyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 86761159) has the molecular formula C18H37N2O8P and a molecular weight of 440.47 g/mol. Its IUPAC name is tert-butyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID86761159
Molecular FormulaC18H37N2O8P
Molecular Weight440.47 g/mol
Exact Mass440.23
IUPAC Nametert-butyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(COP(=O)(O)OCCCCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C18H37N2O8P/c1-17(2,3)27-15(21)14(20-16(22)28-18(4,5)6)13-26-29(23,24)25-12-10-8-7-9-11-19/h14H,7-13,19H2,1-6H3,(H,20,22)(H,23,24)
InChIKeyZNAXQYJIFNYRGA-UHFFFAOYSA-N
XLogP2.87
TPSA146.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate
CID 154984292
[(2R)-2-hexanoyloxy-3-[hydroxy-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]phosphoryl]oxypropyl] 6-aminohexanoate
CID 53341690
methyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-(methylamino)propanoate
CID 58731602
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
(4S)-4-[16-[dodecoxy(hydroxy)phosphoryl]oxyhexadecanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59180738
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
tert-butyl N-[(2S)-4-amino-1-(4-aminobutylamino)-1,4-dioxobutan-2-yl]carbamate
CID 10566282
tert-butyl N-[1-(4-aminobutoxycarbonylamino)propan-2-yl]carbamate
CID 129251458
6-aminohexyl hexadecyl hydrogen phosphate
CID 71341995

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 86761159) is tert-butyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NC(COP(=O)(O)OCCCCCCN)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ZNAXQYJIFNYRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N2O8P/c1-17(2,3)27-15(21)14(20-16(22)28-18(4,5)6)13-26-29(23,24)25-12-10-8-7-9-11-19/h14H,7-13,19H2,1-6H3,(H,20,22)(H,23,24).
What are the key properties of tert-butyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 440.47 g/mol, XLogP of 2.87, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 86761159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).