benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate

C24H29NO5 — CID 11750240

IUPACbenzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C24H29NO5/c1-24(2,3)30-23(28)25-20(16-18-10-6-4-7-11-18)21(26)14-15-22(27)29-17-19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3,(H,25,28)/t20-/m0/s1
InChIKeyCSYOTWVPBFRGTK-FQEVSTJZSA-N
MW411.50 g/mol
LogP4.22
Rot. Bonds9

About benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate

benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate (PubChem CID 11750240) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate.

Molecular Properties

Compound Namebenzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate
PubChem CID11750240
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Namebenzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C24H29NO5/c1-24(2,3)30-23(28)25-20(16-18-10-6-4-7-11-18)21(26)14-15-22(27)29-17-19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3,(H,25,28)/t20-/m0/s1
InChIKeyCSYOTWVPBFRGTK-FQEVSTJZSA-N
XLogP4.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate?
The IUPAC name of benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate (CID 11750240) is benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate.
What is the SMILES notation for benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate?
The canonical SMILES for benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate?
The InChIKey is CSYOTWVPBFRGTK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29NO5/c1-24(2,3)30-23(28)25-20(16-18-10-6-4-7-11-18)21(26)14-15-22(27)29-17-19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3,(H,25,28)/t20-/m0/s1.
What are the key properties of benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate?
benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate has a molecular weight of 411.50 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoate is sourced from PubChem (CID 11750240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).