tert-butyl (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate

C18H34N2O5 — CID 154721763

IUPACtert-butyl (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate
SMILESCCC(C)[C@H](NC(=O)CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O5/c1-9-12(2)14(15(22)24-17(3,4)5)20-13(21)10-11-19-16(23)25-18(6,7)8/h12,14H,9-11H2,1-8H3,(H,19,23)(H,20,21)/t12?,14-/m0/s1
InChIKeyVBLYIMCPGXOHAE-PYMCNQPYSA-N
MW358.48 g/mol
LogP2.77
Rot. Bonds7

About tert-butyl (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate

tert-butyl (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate (PubChem CID 154721763) has the molecular formula C18H34N2O5 and a molecular weight of 358.48 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate
PubChem CID154721763
Molecular FormulaC18H34N2O5
Molecular Weight358.48 g/mol
Exact Mass358.25
IUPAC Nametert-butyl (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate
SMILESCCC(C)[C@H](NC(=O)CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O5/c1-9-12(2)14(15(22)24-17(3,4)5)20-13(21)10-11-19-16(23)25-18(6,7)8/h12,14H,9-11H2,1-8H3,(H,19,23)(H,20,21)/t12?,14-/m0/s1
InChIKeyVBLYIMCPGXOHAE-PYMCNQPYSA-N
XLogP2.77
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate (CID 154721763) is tert-butyl (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate is CCC(C)[C@H](NC(=O)CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate?
The InChIKey is VBLYIMCPGXOHAE-PYMCNQPYSA-N. The full InChI is InChI=1S/C18H34N2O5/c1-9-12(2)14(15(22)24-17(3,4)5)20-13(21)10-11-19-16(23)25-18(6,7)8/h12,14H,9-11H2,1-8H3,(H,19,23)(H,20,21)/t12?,14-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate?
tert-butyl (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate has a molecular weight of 358.48 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate is sourced from PubChem (CID 154721763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).