5-O-benzyl 1-O-[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-amino-3-(2-methylpropyl)pentanedioate

C24H37NO6 — CID 66887600

IUPAC5-O-benzyl 1-O-[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-amino-3-(2-methylpropyl)pentanedioate
SMILESCC(C)CC(CC(=O)OCc1ccccc1)C(N)C(=O)OC(OC(=O)C(C)C)C(C)C
InChIInChI=1S/C24H37NO6/c1-15(2)12-19(13-20(26)29-14-18-10-8-7-9-11-18)21(25)23(28)31-24(17(5)6)30-22(27)16(3)4/h7-11,15-17,19,21,24H,12-14,25H2,1-6H3
InChIKeyPNRPVGVKOCYYCE-UHFFFAOYSA-N
MW435.56 g/mol
LogP3.83
Rot. Bonds12

About 5-O-benzyl 1-O-[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-amino-3-(2-methylpropyl)pentanedioate

5-O-benzyl 1-O-[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-amino-3-(2-methylpropyl)pentanedioate (PubChem CID 66887600) has the molecular formula C24H37NO6 and a molecular weight of 435.56 g/mol. Its IUPAC name is 5-O-benzyl 1-O-[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-amino-3-(2-methylpropyl)pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-amino-3-(2-methylpropyl)pentanedioate
PubChem CID66887600
Molecular FormulaC24H37NO6
Molecular Weight435.56 g/mol
Exact Mass435.26
IUPAC Name5-O-benzyl 1-O-[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-amino-3-(2-methylpropyl)pentanedioate
SMILESCC(C)CC(CC(=O)OCc1ccccc1)C(N)C(=O)OC(OC(=O)C(C)C)C(C)C
InChIInChI=1S/C24H37NO6/c1-15(2)12-19(13-20(26)29-14-18-10-8-7-9-11-18)21(25)23(28)31-24(17(5)6)30-22(27)16(3)4/h7-11,15-17,19,21,24H,12-14,25H2,1-6H3
InChIKeyPNRPVGVKOCYYCE-UHFFFAOYSA-N
XLogP3.83
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3R)-3-tert-butyl-5-methylhexanoate
CID 167662397
benzyl 3-hydroxybutanoate
CID 562226
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (3R)-3-[(3R)-3-[(3S)-3-hydroxy-4-methylpentanoyl]oxybutanoyl]oxy-5-methylhexanoate
CID 101182761
(1-oxo-1-phenylmethoxypropan-2-yl) 2-amino-3-methylbutanoate
CID 59575428
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-amino-3-(2-methylpropyl)pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-amino-3-(2-methylpropyl)pentanedioate (CID 66887600) is 5-O-benzyl 1-O-[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-amino-3-(2-methylpropyl)pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-amino-3-(2-methylpropyl)pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-amino-3-(2-methylpropyl)pentanedioate is CC(C)CC(CC(=O)OCc1ccccc1)C(N)C(=O)OC(OC(=O)C(C)C)C(C)C.
What is the InChIKey of 5-O-benzyl 1-O-[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-amino-3-(2-methylpropyl)pentanedioate?
The InChIKey is PNRPVGVKOCYYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO6/c1-15(2)12-19(13-20(26)29-14-18-10-8-7-9-11-18)21(25)23(28)31-24(17(5)6)30-22(27)16(3)4/h7-11,15-17,19,21,24H,12-14,25H2,1-6H3.
What are the key properties of 5-O-benzyl 1-O-[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-amino-3-(2-methylpropyl)pentanedioate?
5-O-benzyl 1-O-[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-amino-3-(2-methylpropyl)pentanedioate has a molecular weight of 435.56 g/mol, XLogP of 3.83, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-[2-methyl-1-(2-methylpropanoyloxy)propyl] 2-amino-3-(2-methylpropyl)pentanedioate is sourced from PubChem (CID 66887600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).