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

C19H28N2O6 — CID 174723428

IUPACbenzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOCNC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O6/c1-19(2,3)27-18(24)21-15(17(23)20-13-25-4)10-11-16(22)26-12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyRRLQYIQJNJZAOO-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.12
Rot. Bonds9

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

benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 174723428) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID174723428
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Namebenzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOCNC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O6/c1-19(2,3)27-18(24)21-15(17(23)20-13-25-4)10-11-16(22)26-12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyRRLQYIQJNJZAOO-UHFFFAOYSA-N
XLogP2.12
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoate
CID 7010512
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
CID 67675694
5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate
CID 10578952
5-O-benzyl 1-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanedioate
CID 118896855
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 102113692
dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate
CID 166879231
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 174723428) is benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is COCNC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is RRLQYIQJNJZAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-19(2,3)27-18(24)21-15(17(23)20-13-25-4)10-11-16(22)26-12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,20,23)(H,21,24).
What are the key properties of benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 380.44 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 174723428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).