tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C23H40N2O7 — CID 10389353

IUPACtert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCCOC(=O)CN(C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C23H40N2O7/c1-8-30-19(27)15-25(16-12-10-9-11-13-16)20(28)17(14-18(26)31-22(2,3)4)24-21(29)32-23(5,6)7/h16-17H,8-15H2,1-7H3,(H,24,29)/t17-/m0/s1
InChIKeyRNHGWHKJOBJDQV-KRWDZBQOSA-N
MW456.58 g/mol
LogP3.34
Rot. Bonds8

About tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 10389353) has the molecular formula C23H40N2O7 and a molecular weight of 456.58 g/mol. Its IUPAC name is tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID10389353
Molecular FormulaC23H40N2O7
Molecular Weight456.58 g/mol
Exact Mass456.28
IUPAC Nametert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCCOC(=O)CN(C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C23H40N2O7/c1-8-30-19(27)15-25(16-12-10-9-11-13-16)20(28)17(14-18(26)31-22(2,3)4)24-21(29)32-23(5,6)7/h16-17H,8-15H2,1-7H3,(H,24,29)/t17-/m0/s1
InChIKeyRNHGWHKJOBJDQV-KRWDZBQOSA-N
XLogP3.34
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 10389353) is tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CCOC(=O)CN(C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is RNHGWHKJOBJDQV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H40N2O7/c1-8-30-19(27)15-25(16-12-10-9-11-13-16)20(28)17(14-18(26)31-22(2,3)4)24-21(29)32-23(5,6)7/h16-17H,8-15H2,1-7H3,(H,24,29)/t17-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 456.58 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 10389353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).