(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethyl-2-(pent-4-enoyloxymethyl)butanoic acid

C24H41NO8 — CID 88937975

IUPAC(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethyl-2-(pent-4-enoyloxymethyl)butanoic acid
SMILESC=CCCC(=O)OC[C@@](C(=O)O)(N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H41NO8/c1-11-12-13-17(26)31-16-24(20(29)30,21(2,3)4)25(14-18(27)32-22(5,6)7)15-19(28)33-23(8,9)10/h11H,1,12-16H2,2-10H3,(H,29,30)/t24-/m0/s1
InChIKeyIHXGTKBTGKGXRB-DEOSSOPVSA-N
MW471.59 g/mol
LogP3.35
Rot. Bonds11

About (2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethyl-2-(pent-4-enoyloxymethyl)butanoic acid

(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethyl-2-(pent-4-enoyloxymethyl)butanoic acid (PubChem CID 88937975) 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]-3,3-dimethyl-2-(pent-4-enoyloxymethyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethyl-2-(pent-4-enoyloxymethyl)butanoic acid
PubChem CID88937975
Molecular FormulaC24H41NO8
Molecular Weight471.59 g/mol
Exact Mass471.28
IUPAC Name(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethyl-2-(pent-4-enoyloxymethyl)butanoic acid
SMILESC=CCCC(=O)OC[C@@](C(=O)O)(N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H41NO8/c1-11-12-13-17(26)31-16-24(20(29)30,21(2,3)4)25(14-18(27)32-22(5,6)7)15-19(28)33-23(8,9)10/h11H,1,12-16H2,2-10H3,(H,29,30)/t24-/m0/s1
InChIKeyIHXGTKBTGKGXRB-DEOSSOPVSA-N
XLogP3.35
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(S)-tert-Butyl-2-di(tert-butyloxycarbonylmethyl)amino-3-(pent-4-enoyloxy)-propanoate
CID 86706732
2-[Bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4,4-dimethyl-3-pent-4-enoyloxypentanoic acid
CID 88937973
[2-[Bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] pent-4-enoate
CID 88937974

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethyl-2-(pent-4-enoyloxymethyl)butanoic acid?
The IUPAC name of (2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethyl-2-(pent-4-enoyloxymethyl)butanoic acid (CID 88937975) is (2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethyl-2-(pent-4-enoyloxymethyl)butanoic acid.
What is the SMILES notation for (2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethyl-2-(pent-4-enoyloxymethyl)butanoic acid?
The canonical SMILES for (2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethyl-2-(pent-4-enoyloxymethyl)butanoic acid is C=CCCC(=O)OC[C@@](C(=O)O)(N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of (2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethyl-2-(pent-4-enoyloxymethyl)butanoic acid?
The InChIKey is IHXGTKBTGKGXRB-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H41NO8/c1-11-12-13-17(26)31-16-24(20(29)30,21(2,3)4)25(14-18(27)32-22(5,6)7)15-19(28)33-23(8,9)10/h11H,1,12-16H2,2-10H3,(H,29,30)/t24-/m0/s1.
What are the key properties of (2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethyl-2-(pent-4-enoyloxymethyl)butanoic acid?
(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethyl-2-(pent-4-enoyloxymethyl)butanoic acid has a molecular weight of 471.59 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethyl-2-(pent-4-enoyloxymethyl)butanoic acid is sourced from PubChem (CID 88937975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).