2-[[(5S)-8-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]acetic acid

C30H38N2O7 — CID 18658236

IUPAC2-[[(5S)-8-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]acetic acid
SMILESCC(C)(C)Oc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)N2C3CC[C@H]2CC(OCC(=O)O)C3)cc1
InChIInChI=1S/C30H38N2O7/c1-30(2,3)39-24-13-9-20(10-14-24)15-26(31-29(36)38-18-21-7-5-4-6-8-21)28(35)32-22-11-12-23(32)17-25(16-22)37-19-27(33)34/h4-10,13-14,22-23,25-26H,11-12,15-19H2,1-3H3,(H,31,36)(H,33,34)/t22-,23?,25?,26?/m0/s1
InChIKeyZCDFYQCYITYLHA-LKBZUADZSA-N
MW538.64 g/mol
LogP4.32
Rot. Bonds10

About 2-[[(5S)-8-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]acetic acid

2-[[(5S)-8-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]acetic acid (PubChem CID 18658236) has the molecular formula C30H38N2O7 and a molecular weight of 538.64 g/mol. Its IUPAC name is 2-[[(5S)-8-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(5S)-8-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]acetic acid
PubChem CID18658236
Molecular FormulaC30H38N2O7
Molecular Weight538.64 g/mol
Exact Mass538.27
IUPAC Name2-[[(5S)-8-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]acetic acid
SMILESCC(C)(C)Oc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)N2C3CC[C@H]2CC(OCC(=O)O)C3)cc1
InChIInChI=1S/C30H38N2O7/c1-30(2,3)39-24-13-9-20(10-14-24)15-26(31-29(36)38-18-21-7-5-4-6-8-21)28(35)32-22-11-12-23(32)17-25(16-22)37-19-27(33)34/h4-10,13-14,22-23,25-26H,11-12,15-19H2,1-3H3,(H,31,36)(H,33,34)/t22-,23?,25?,26?/m0/s1
InChIKeyZCDFYQCYITYLHA-LKBZUADZSA-N
XLogP4.32
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.64
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(5S)-8-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetic acid
CID 67715659
tert-butyl 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetate
CID 54546036
benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 131713308
methyl (2S,3R)-3-hydroxy-2-[[(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 7072729
methyl (2R,3R)-3-hydroxy-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 26952871
(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid
CID 175929326
benzyl N-[2-[[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 7410875
benzyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-(2-iodopropan-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 121406852
tert-butyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 3103082
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-phenylmethoxycyclobutyl)oxyphenyl]propanoic acid
CID 123357266
(2S)-2-(ethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 142706583
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-8-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]acetic acid?
The IUPAC name of 2-[[(5S)-8-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]acetic acid (CID 18658236) is 2-[[(5S)-8-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(5S)-8-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(5S)-8-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]acetic acid is CC(C)(C)Oc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)N2C3CC[C@H]2CC(OCC(=O)O)C3)cc1.
What is the InChIKey of 2-[[(5S)-8-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]acetic acid?
The InChIKey is ZCDFYQCYITYLHA-LKBZUADZSA-N. The full InChI is InChI=1S/C30H38N2O7/c1-30(2,3)39-24-13-9-20(10-14-24)15-26(31-29(36)38-18-21-7-5-4-6-8-21)28(35)32-22-11-12-23(32)17-25(16-22)37-19-27(33)34/h4-10,13-14,22-23,25-26H,11-12,15-19H2,1-3H3,(H,31,36)(H,33,34)/t22-,23?,25?,26?/m0/s1.
What are the key properties of 2-[[(5S)-8-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]acetic acid?
2-[[(5S)-8-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]acetic acid has a molecular weight of 538.64 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-8-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]acetic acid is sourced from PubChem (CID 18658236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).