2-[2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoyl]oxyacetic acid

C23H32N2O11 — CID 169191584

IUPAC2-[2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoyl]oxyacetic acid
SMILESCOCCN(CCOC(=O)CNC(=O)OCc1ccccc1)CC(=O)OC(C)(C)C(=O)OCC(=O)O
InChIInChI=1S/C23H32N2O11/c1-23(2,21(30)34-16-18(26)27)36-20(29)14-25(9-11-32-3)10-12-33-19(28)13-24-22(31)35-15-17-7-5-4-6-8-17/h4-8H,9-16H2,1-3H3,(H,24,31)(H,26,27)
InChIKeySFLWLYZQUGSXOZ-UHFFFAOYSA-N
MW512.51 g/mol
LogP0.35
Rot. Bonds16

About 2-[2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoyl]oxyacetic acid

2-[2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoyl]oxyacetic acid (PubChem CID 169191584) has the molecular formula C23H32N2O11 and a molecular weight of 512.51 g/mol. Its IUPAC name is 2-[2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoyl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoyl]oxyacetic acid
PubChem CID169191584
Molecular FormulaC23H32N2O11
Molecular Weight512.51 g/mol
Exact Mass512.20
IUPAC Name2-[2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoyl]oxyacetic acid
SMILESCOCCN(CCOC(=O)CNC(=O)OCc1ccccc1)CC(=O)OC(C)(C)C(=O)OCC(=O)O
InChIInChI=1S/C23H32N2O11/c1-23(2,21(30)34-16-18(26)27)36-20(29)14-25(9-11-32-3)10-12-33-19(28)13-24-22(31)35-15-17-7-5-4-6-8-17/h4-8H,9-16H2,1-3H3,(H,24,31)(H,26,27)
InChIKeySFLWLYZQUGSXOZ-UHFFFAOYSA-N
XLogP0.35
TPSA167.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoate
CID 170223961
2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetic acid
CID 169191681
benzyl N-[2-[[2-(3-methoxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126009561
4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 101043485
[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-methyl-2-[2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxypropanoate;molecular hydrogen
CID 169192138
methyl 2-[amino-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
CID 165342996
2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid
CID 70865153
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate
CID 102434309
2-hydroxypropyl 2-(phenylmethoxycarbonylamino)acetate
CID 151400994
benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate
CID 165468544

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoyl]oxyacetic acid?
The IUPAC name of 2-[2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoyl]oxyacetic acid (CID 169191584) is 2-[2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoyl]oxyacetic acid.
What is the SMILES notation for 2-[2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoyl]oxyacetic acid?
The canonical SMILES for 2-[2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoyl]oxyacetic acid is COCCN(CCOC(=O)CNC(=O)OCc1ccccc1)CC(=O)OC(C)(C)C(=O)OCC(=O)O.
What is the InChIKey of 2-[2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoyl]oxyacetic acid?
The InChIKey is SFLWLYZQUGSXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O11/c1-23(2,21(30)34-16-18(26)27)36-20(29)14-25(9-11-32-3)10-12-33-19(28)13-24-22(31)35-15-17-7-5-4-6-8-17/h4-8H,9-16H2,1-3H3,(H,24,31)(H,26,27).
What are the key properties of 2-[2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoyl]oxyacetic acid?
2-[2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoyl]oxyacetic acid has a molecular weight of 512.51 g/mol, XLogP of 0.35, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoyl]oxyacetic acid is sourced from PubChem (CID 169191584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).