3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate

C22H40N2O7 — CID 137479866

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
SMILESCC(C)N(CCC(=O)OC(=O)CCN(C(=O)OC(C)(C)C)C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H40N2O7/c1-15(2)23(19(27)30-21(5,6)7)13-11-17(25)29-18(26)12-14-24(16(3)4)20(28)31-22(8,9)10/h15-16H,11-14H2,1-10H3
InChIKeyOXKXIIFOYXYHQV-UHFFFAOYSA-N
MW444.57 g/mol
LogP4.13
Rot. Bonds8

About 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate

3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate (PubChem CID 137479866) has the molecular formula C22H40N2O7 and a molecular weight of 444.57 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
PubChem CID137479866
Molecular FormulaC22H40N2O7
Molecular Weight444.57 g/mol
Exact Mass444.28
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
SMILESCC(C)N(CCC(=O)OC(=O)CCN(C(=O)OC(C)(C)C)C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H40N2O7/c1-15(2)23(19(27)30-21(5,6)7)13-11-17(25)29-18(26)12-14-24(16(3)4)20(28)31-22(8,9)10/h15-16H,11-14H2,1-10H3
InChIKeyOXKXIIFOYXYHQV-UHFFFAOYSA-N
XLogP4.13
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(((Tert-butoxy)carbonyl)(propan-2-yl)amino)propanoic acid
CID 15408230
tert-butyl 3-(1,2-Di-Boc-2-methylhydrazinyl)propanoate
CID 162444001
Ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 9926973
Tert-butyl 3-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate
CID 10873099
Methyl 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 20751475
N-tert-butoxycarbonyl-3-cyclopropylamino-propanoate
CID 22397312
Ethyl 3-(t-butoxycarbonylcyclopropyl-amino)propionate
CID 22397321
N-tertbutoxycarbonyl-3-cyclobutylamino-propanoate
CID 22397334
tert-butyl (3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 22941991
3-[(Butan-2-yl)[(t-butoxy)carbonyl]amino]propanoic acid
CID 42695541
Methyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 54350976
Ethyl 3-{{[(1,1-dimethylethyl)oxy]carbonyl}[3-(ethyloxy)-3-oxopropyl]amino}butanoate
CID 59255995

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate (CID 137479866) is 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate is CC(C)N(CCC(=O)OC(=O)CCN(C(=O)OC(C)(C)C)C(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate?
The InChIKey is OXKXIIFOYXYHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O7/c1-15(2)23(19(27)30-21(5,6)7)13-11-17(25)29-18(26)12-14-24(16(3)4)20(28)31-22(8,9)10/h15-16H,11-14H2,1-10H3.
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate?
3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate has a molecular weight of 444.57 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate is sourced from PubChem (CID 137479866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).