3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid

C27H35NO8 — CID 66695545

IUPAC3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid
SMILESO=C(O)CCC12CC3(CCC(=O)O)CC(CCC(=O)O)(C1)CC(NC(=O)OCc1ccccc1)(C2)C3
InChIInChI=1S/C27H35NO8/c29-20(30)6-9-24-13-25(10-7-21(31)32)15-26(14-24,11-8-22(33)34)18-27(16-24,17-25)28-23(35)36-12-19-4-2-1-3-5-19/h1-5H,6-18H2,(H,28,35)(H,29,30)(H,31,32)(H,33,34)
InChIKeyYUWPYZBJMBLMDT-UHFFFAOYSA-N
MW501.58 g/mol
LogP4.59
Rot. Bonds12

About 3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid

3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid (PubChem CID 66695545) has the molecular formula C27H35NO8 and a molecular weight of 501.58 g/mol. Its IUPAC name is 3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid
PubChem CID66695545
Molecular FormulaC27H35NO8
Molecular Weight501.58 g/mol
Exact Mass501.24
IUPAC Name3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid
SMILESO=C(O)CCC12CC3(CCC(=O)O)CC(CCC(=O)O)(C1)CC(NC(=O)OCc1ccccc1)(C2)C3
InChIInChI=1S/C27H35NO8/c29-20(30)6-9-24-13-25(10-7-21(31)32)15-26(14-24,11-8-22(33)34)18-27(16-24,17-25)28-23(35)36-12-19-4-2-1-3-5-19/h1-5H,6-18H2,(H,28,35)(H,29,30)(H,31,32)(H,33,34)
InChIKeyYUWPYZBJMBLMDT-UHFFFAOYSA-N
XLogP4.59
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
benzyl N-[3-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-3-oxopropyl]-5,7-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]carbamate
CID 159372152
benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568
benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
CID 155387433
benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate
CID 101010410
S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate
CID 59543972
benzyl N-[1-(3-oxobutyl)cyclopentyl]carbamate
CID 59454089
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid?
The IUPAC name of 3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid (CID 66695545) is 3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid.
What is the SMILES notation for 3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid?
The canonical SMILES for 3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid is O=C(O)CCC12CC3(CCC(=O)O)CC(CCC(=O)O)(C1)CC(NC(=O)OCc1ccccc1)(C2)C3.
What is the InChIKey of 3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid?
The InChIKey is YUWPYZBJMBLMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO8/c29-20(30)6-9-24-13-25(10-7-21(31)32)15-26(14-24,11-8-22(33)34)18-27(16-24,17-25)28-23(35)36-12-19-4-2-1-3-5-19/h1-5H,6-18H2,(H,28,35)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid?
3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid has a molecular weight of 501.58 g/mol, XLogP of 4.59, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid is sourced from PubChem (CID 66695545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).