methyl (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate

C19H34N2O5 — CID 52948458

IUPACmethyl (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
SMILESCOC(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCCC1
InChIInChI=1S/C19H34N2O5/c1-19(2,3)26-18(24)21-15(12-6-5-7-13-16(22)25-4)17(23)20-14-10-8-9-11-14/h14-15H,5-13H2,1-4H3,(H,20,23)(H,21,24)/t15-/m0/s1
InChIKeyZTJQLBPGRNAEAK-HNNXBMFYSA-N
MW370.49 g/mol
LogP3.06
Rot. Bonds9

About methyl (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate

methyl (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate (PubChem CID 52948458) has the molecular formula C19H34N2O5 and a molecular weight of 370.49 g/mol. Its IUPAC name is methyl (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
PubChem CID52948458
Molecular FormulaC19H34N2O5
Molecular Weight370.49 g/mol
Exact Mass370.25
IUPAC Namemethyl (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
SMILESCOC(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCCC1
InChIInChI=1S/C19H34N2O5/c1-19(2,3)26-18(24)21-15(12-6-5-7-13-16(22)25-4)17(23)20-14-10-8-9-11-14/h14-15H,5-13H2,1-4H3,(H,20,23)(H,21,24)/t15-/m0/s1
InChIKeyZTJQLBPGRNAEAK-HNNXBMFYSA-N
XLogP3.06
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate?
The IUPAC name of methyl (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate (CID 52948458) is methyl (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate.
What is the SMILES notation for methyl (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate?
The canonical SMILES for methyl (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate is COC(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCCC1.
What is the InChIKey of methyl (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate?
The InChIKey is ZTJQLBPGRNAEAK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H34N2O5/c1-19(2,3)26-18(24)21-15(12-6-5-7-13-16(22)25-4)17(23)20-14-10-8-9-11-14/h14-15H,5-13H2,1-4H3,(H,20,23)(H,21,24)/t15-/m0/s1.
What are the key properties of methyl (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate?
methyl (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate has a molecular weight of 370.49 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate is sourced from PubChem (CID 52948458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).