ethyl 2-[3-imidazol-1-ylpropyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate

C20H34N4O5 — CID 10692932

IUPACethyl 2-[3-imidazol-1-ylpropyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
SMILESCCOC(=O)CN(CCCn1ccnc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H34N4O5/c1-7-28-16(25)13-24(11-8-10-23-12-9-21-14-23)18(26)17(15(2)3)22-19(27)29-20(4,5)6/h9,12,14-15,17H,7-8,10-11,13H2,1-6H3,(H,22,27)/t17-/m0/s1
InChIKeyMBFJZXMDYIQVQI-KRWDZBQOSA-N
MW410.52 g/mol
LogP2.21
Rot. Bonds10

About ethyl 2-[3-imidazol-1-ylpropyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate

ethyl 2-[3-imidazol-1-ylpropyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate (PubChem CID 10692932) has the molecular formula C20H34N4O5 and a molecular weight of 410.52 g/mol. Its IUPAC name is ethyl 2-[3-imidazol-1-ylpropyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-imidazol-1-ylpropyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
PubChem CID10692932
Molecular FormulaC20H34N4O5
Molecular Weight410.52 g/mol
Exact Mass410.25
IUPAC Nameethyl 2-[3-imidazol-1-ylpropyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
SMILESCCOC(=O)CN(CCCn1ccnc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H34N4O5/c1-7-28-16(25)13-24(11-8-10-23-12-9-21-14-23)18(26)17(15(2)3)22-19(27)29-20(4,5)6/h9,12,14-15,17H,7-8,10-11,13H2,1-6H3,(H,22,27)/t17-/m0/s1
InChIKeyMBFJZXMDYIQVQI-KRWDZBQOSA-N
XLogP2.21
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-imidazol-1-ylpropyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?
The IUPAC name of ethyl 2-[3-imidazol-1-ylpropyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate (CID 10692932) is ethyl 2-[3-imidazol-1-ylpropyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[3-imidazol-1-ylpropyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[3-imidazol-1-ylpropyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate is CCOC(=O)CN(CCCn1ccnc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of ethyl 2-[3-imidazol-1-ylpropyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?
The InChIKey is MBFJZXMDYIQVQI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H34N4O5/c1-7-28-16(25)13-24(11-8-10-23-12-9-21-14-23)18(26)17(15(2)3)22-19(27)29-20(4,5)6/h9,12,14-15,17H,7-8,10-11,13H2,1-6H3,(H,22,27)/t17-/m0/s1.
What are the key properties of ethyl 2-[3-imidazol-1-ylpropyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?
ethyl 2-[3-imidazol-1-ylpropyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate has a molecular weight of 410.52 g/mol, XLogP of 2.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-imidazol-1-ylpropyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate is sourced from PubChem (CID 10692932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).