1-O-benzyl 5-O-[2-(2-hydroxypropoxy)propyl] 2-(phenylmethoxycarbonylamino)pentanedioate

C26H33NO8 — CID 143231075

IUPAC1-O-benzyl 5-O-[2-(2-hydroxypropoxy)propyl] 2-(phenylmethoxycarbonylamino)pentanedioate
SMILESCC(O)COC(C)COC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H33NO8/c1-19(28)15-32-20(2)16-33-24(29)14-13-23(25(30)34-17-21-9-5-3-6-10-21)27-26(31)35-18-22-11-7-4-8-12-22/h3-12,19-20,23,28H,13-18H2,1-2H3,(H,27,31)
InChIKeyZFBAVXJKDJBGQT-UHFFFAOYSA-N
MW487.55 g/mol
LogP3.13
Rot. Bonds14

About 1-O-benzyl 5-O-[2-(2-hydroxypropoxy)propyl] 2-(phenylmethoxycarbonylamino)pentanedioate

1-O-benzyl 5-O-[2-(2-hydroxypropoxy)propyl] 2-(phenylmethoxycarbonylamino)pentanedioate (PubChem CID 143231075) has the molecular formula C26H33NO8 and a molecular weight of 487.55 g/mol. Its IUPAC name is 1-O-benzyl 5-O-[2-(2-hydroxypropoxy)propyl] 2-(phenylmethoxycarbonylamino)pentanedioate.

Molecular Properties

Compound Name1-O-benzyl 5-O-[2-(2-hydroxypropoxy)propyl] 2-(phenylmethoxycarbonylamino)pentanedioate
PubChem CID143231075
Molecular FormulaC26H33NO8
Molecular Weight487.55 g/mol
Exact Mass487.22
IUPAC Name1-O-benzyl 5-O-[2-(2-hydroxypropoxy)propyl] 2-(phenylmethoxycarbonylamino)pentanedioate
SMILESCC(O)COC(C)COC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H33NO8/c1-19(28)15-32-20(2)16-33-24(29)14-13-23(25(30)34-17-21-9-5-3-6-10-21)27-26(31)35-18-22-11-7-4-8-12-22/h3-12,19-20,23,28H,13-18H2,1-2H3,(H,27,31)
InChIKeyZFBAVXJKDJBGQT-UHFFFAOYSA-N
XLogP3.13
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 5-O-butan-2-yloxycarbonyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 88562457
bis(2-methylpropyl) (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 174691464
dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate
CID 14420383
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium
CID 13474837
(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66587525
(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54035750
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propan-2-yl]amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 51056041
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-[2-(2-hydroxypropoxy)propyl] 2-(phenylmethoxycarbonylamino)pentanedioate?
The IUPAC name of 1-O-benzyl 5-O-[2-(2-hydroxypropoxy)propyl] 2-(phenylmethoxycarbonylamino)pentanedioate (CID 143231075) is 1-O-benzyl 5-O-[2-(2-hydroxypropoxy)propyl] 2-(phenylmethoxycarbonylamino)pentanedioate.
What is the SMILES notation for 1-O-benzyl 5-O-[2-(2-hydroxypropoxy)propyl] 2-(phenylmethoxycarbonylamino)pentanedioate?
The canonical SMILES for 1-O-benzyl 5-O-[2-(2-hydroxypropoxy)propyl] 2-(phenylmethoxycarbonylamino)pentanedioate is CC(O)COC(C)COC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 5-O-[2-(2-hydroxypropoxy)propyl] 2-(phenylmethoxycarbonylamino)pentanedioate?
The InChIKey is ZFBAVXJKDJBGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO8/c1-19(28)15-32-20(2)16-33-24(29)14-13-23(25(30)34-17-21-9-5-3-6-10-21)27-26(31)35-18-22-11-7-4-8-12-22/h3-12,19-20,23,28H,13-18H2,1-2H3,(H,27,31).
What are the key properties of 1-O-benzyl 5-O-[2-(2-hydroxypropoxy)propyl] 2-(phenylmethoxycarbonylamino)pentanedioate?
1-O-benzyl 5-O-[2-(2-hydroxypropoxy)propyl] 2-(phenylmethoxycarbonylamino)pentanedioate has a molecular weight of 487.55 g/mol, XLogP of 3.13, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-[2-(2-hydroxypropoxy)propyl] 2-(phenylmethoxycarbonylamino)pentanedioate is sourced from PubChem (CID 143231075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).