tert-butyl 2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C20H37N3O7 — CID 646951

IUPACtert-butyl 2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OCC(NC(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37N3O7/c1-18(2,3)28-11-13(16(26)29-19(4,5)6)22-15(25)12(10-14(21)24)23-17(27)30-20(7,8)9/h12-13H,10-11H2,1-9H3,(H2,21,24)(H,22,25)(H,23,27)
InChIKeyAXEHVUNFEKLLKX-UHFFFAOYSA-N
MW431.53 g/mol
LogP1.40
Rot. Bonds8

About tert-butyl 2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

tert-butyl 2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 646951) has the molecular formula C20H37N3O7 and a molecular weight of 431.53 g/mol. Its IUPAC name is tert-butyl 2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID646951
Molecular FormulaC20H37N3O7
Molecular Weight431.53 g/mol
Exact Mass431.26
IUPAC Nametert-butyl 2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OCC(NC(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37N3O7/c1-18(2,3)28-11-13(16(26)29-19(4,5)6)22-15(25)12(10-14(21)24)23-17(27)30-20(7,8)9/h12-13H,10-11H2,1-9H3,(H2,21,24)(H,22,25)(H,23,27)
InChIKeyAXEHVUNFEKLLKX-UHFFFAOYSA-N
XLogP1.40
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of tert-butyl 2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 646951) is tert-butyl 2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for tert-butyl 2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for tert-butyl 2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is CC(C)(C)OCC(NC(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is AXEHVUNFEKLLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O7/c1-18(2,3)28-11-13(16(26)29-19(4,5)6)22-15(25)12(10-14(21)24)23-17(27)30-20(7,8)9/h12-13H,10-11H2,1-9H3,(H2,21,24)(H,22,25)(H,23,27).
What are the key properties of tert-butyl 2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
tert-butyl 2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 431.53 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 646951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).