[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] pent-4-enoate

C24H41NO8 — CID 86706732

IUPAC[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] pent-4-enoate
SMILESC=CCCC(=O)OC[C@@H](C(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C24H41NO8/c1-11-12-13-18(26)30-16-17(21(29)33-24(8,9)10)25(14-19(27)31-22(2,3)4)15-20(28)32-23(5,6)7/h11,17H,1,12-16H2,2-10H3/t17-/m0/s1
InChIKeyNMUBTEUOOQIPQF-KRWDZBQOSA-N
MW471.59 g/mol
LogP3.19
Rot. Bonds11

About [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] pent-4-enoate

[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] pent-4-enoate (PubChem CID 86706732) has the molecular formula C24H41NO8 and a molecular weight of 471.59 g/mol. Its IUPAC name is [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] pent-4-enoate.

Molecular Properties

Compound Name[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] pent-4-enoate
PubChem CID86706732
Molecular FormulaC24H41NO8
Molecular Weight471.59 g/mol
Exact Mass471.28
IUPAC Name[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] pent-4-enoate
SMILESC=CCCC(=O)OC[C@@H](C(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C24H41NO8/c1-11-12-13-18(26)30-16-17(21(29)33-24(8,9)10)25(14-19(27)31-22(2,3)4)15-20(28)32-23(5,6)7/h11,17H,1,12-16H2,2-10H3/t17-/m0/s1
InChIKeyNMUBTEUOOQIPQF-KRWDZBQOSA-N
XLogP3.19
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] pent-4-enoate?
The IUPAC name of [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] pent-4-enoate (CID 86706732) is [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] pent-4-enoate.
What is the SMILES notation for [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] pent-4-enoate?
The canonical SMILES for [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] pent-4-enoate is C=CCCC(=O)OC[C@@H](C(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] pent-4-enoate?
The InChIKey is NMUBTEUOOQIPQF-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H41NO8/c1-11-12-13-18(26)30-16-17(21(29)33-24(8,9)10)25(14-19(27)31-22(2,3)4)15-20(28)32-23(5,6)7/h11,17H,1,12-16H2,2-10H3/t17-/m0/s1.
What are the key properties of [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] pent-4-enoate?
[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] pent-4-enoate has a molecular weight of 471.59 g/mol, XLogP of 3.19, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] pent-4-enoate is sourced from PubChem (CID 86706732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).