ditert-butyl 2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]butanedioate

C25H47NO9 — CID 155093498

IUPACditert-butyl 2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]butanedioate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCNC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H47NO9/c1-23(2,3)33-20(27)10-12-30-14-16-32-17-15-31-13-11-26-19(22(29)35-25(7,8)9)18-21(28)34-24(4,5)6/h19,26H,10-18H2,1-9H3
InChIKeyURTWTBFJJCMJQV-UHFFFAOYSA-N
MW505.65 g/mol
LogP2.80
Rot. Bonds16

About ditert-butyl 2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]butanedioate

ditert-butyl 2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]butanedioate (PubChem CID 155093498) has the molecular formula C25H47NO9 and a molecular weight of 505.65 g/mol. Its IUPAC name is ditert-butyl 2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]butanedioate
PubChem CID155093498
Molecular FormulaC25H47NO9
Molecular Weight505.65 g/mol
Exact Mass505.33
IUPAC Nameditert-butyl 2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]butanedioate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCNC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H47NO9/c1-23(2,3)33-20(27)10-12-30-14-16-32-17-15-31-13-11-26-19(22(29)35-25(7,8)9)18-21(28)34-24(4,5)6/h19,26H,10-18H2,1-9H3
InChIKeyURTWTBFJJCMJQV-UHFFFAOYSA-N
XLogP2.80
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7,10-Dioxa-3,14-diazahexadecane-1,2,15,16-tetracarboxylic acid, 1,2,15,16-tetraethyl ester
CID 57350411
Ditert-butyl 2-[2-[(1-ethoxy-1-oxopropan-2-yl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethylamino]butanedioate
CID 18463239
1-O-tert-butyl 4-O-ethyl 2-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]butanedioate
CID 22412439
3-(2-Methoxyethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-3-[2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethylamino]-4-oxobutanoic acid
CID 57318493
Ditert-butyl 2-[3-[2-[2-[2,2-bis[2-[2-[3-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyloxy]ethoxymethyl]-3-[2-(3-methoxy-3-oxopropoxy)ethylcarbamoyloxy]propoxy]ethoxycarbonylamino]ethoxy]propanoylamino]butanedioate
CID 59572192
3-(Carboxymethylamino)-4-(2,3-dimethoxypropoxy)-4-oxobutanoic acid
CID 59863122
Triethyl 4-oxo-3-oxa-7,11,15-triazaheptadecane-6,16,17-tricarboxylate
CID 86704360
Ditert-butyl 2-[3-(2-aminoethoxy)propanoylamino]butanedioate
CID 89002425
2-[3-[2-[2-[2-[2-[(2-Butoxy-2-oxoethyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanedioic acid
CID 89432051
Diethyl 2-[2-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methoxy]ethoxymethylamino]butanedioate
CID 90442137
Diethyl 2-[2-[2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]ethoxy]ethoxy]ethylamino]butanedioate
CID 90442138
Diethyl 2-[1-[2-(2-aminopropoxymethyl)-2-[2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]propoxymethyl]butoxy]propan-2-ylamino]butanedioate
CID 118682402

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]butanedioate?
The IUPAC name of ditert-butyl 2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]butanedioate (CID 155093498) is ditert-butyl 2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]butanedioate.
What is the SMILES notation for ditert-butyl 2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]butanedioate?
The canonical SMILES for ditert-butyl 2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]butanedioate is CC(C)(C)OC(=O)CCOCCOCCOCCNC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]butanedioate?
The InChIKey is URTWTBFJJCMJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO9/c1-23(2,3)33-20(27)10-12-30-14-16-32-17-15-31-13-11-26-19(22(29)35-25(7,8)9)18-21(28)34-24(4,5)6/h19,26H,10-18H2,1-9H3.
What are the key properties of ditert-butyl 2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]butanedioate?
ditert-butyl 2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]butanedioate has a molecular weight of 505.65 g/mol, XLogP of 2.80, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]butanedioate is sourced from PubChem (CID 155093498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).