benzyl (4S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C17H24N2O5 — CID 2736678

IUPACbenzyl (4S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-16(22)19-13(15(18)21)9-10-14(20)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,18,21)(H,19,22)/t13-/m0/s1
InChIKeyLMVZKASXYQOUSK-ZDUSSCGKSA-N
MW336.39 g/mol
LogP1.89
Rot. Bonds7

About benzyl (4S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

benzyl (4S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 2736678) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is benzyl (4S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID2736678
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namebenzyl (4S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-16(22)19-13(15(18)21)9-10-14(20)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,18,21)(H,19,22)/t13-/m0/s1
InChIKeyLMVZKASXYQOUSK-ZDUSSCGKSA-N
XLogP1.89
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of benzyl (4S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 2736678) is benzyl (4S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for benzyl (4S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for benzyl (4S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl (4S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is LMVZKASXYQOUSK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-17(2,3)24-16(22)19-13(15(18)21)9-10-14(20)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,18,21)(H,19,22)/t13-/m0/s1.
What are the key properties of benzyl (4S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
benzyl (4S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 336.39 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 2736678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).